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(1H-imidazol-1-ylmethyl)({3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl})amine
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ChemBase ID:
141783
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Molecular Formular:
C19H28BN3O2
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Molecular Mass:
341.25552
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Monoisotopic Mass:
341.22745755
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SMILES and InChIs
SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CCCNCn1ccnc1
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)CCCNCn1cncc1
InChI:
InChI=1S/C19H28BN3O2/c1-18(2)19(3,4)25-20(24-18)17-9-7-16(8-10-17)6-5-11-21-14-23-13-12-22-15-23/h7-10,12-13,15,21H,5-6,11,14H2,1-4H3
InChIKey:
RHOCROYMDVFRCB-UHFFFAOYSA-N
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Cite this record
CBID:141783 http://www.chembase.cn/molecule-141783.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1H-imidazol-1-ylmethyl)({3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl})amine
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IUPAC Traditional name
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(imidazol-1-ylmethyl)({3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl})amine
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Synonyms
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N-[(3-1H-Imidazol-1-yl)propyl]-4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzylamine
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4-[(3-(1H-Imidazol-1-yl)propyl)aminomethyl]phenylboronic acid pinacol ester
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N-[(3-1H-咪唑-1-基)丙基]-4-(4,4,5,5-四甲基[1,3,2]二氧杂戊硼烷-2-基)苄胺
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4-[(3-(1H-咪唑-1-基)丙基)氨甲基]苯硼酸频哪醇酯
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.60005766
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LogD (pH = 7.4)
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2.3654377
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Log P
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4.2626
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Molar Refractivity
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95.0671 cm3
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Polarizability
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39.23035 Å3
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Polar Surface Area
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48.31 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent