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162214466 molecular structure
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2-({[4-(dimethylamino)phenyl]methyl}amino)-3-methylbutanoic acid

ChemBase ID: 120113
Molecular Formular: C14H22N2O2
Molecular Mass: 250.33668
Monoisotopic Mass: 250.16812795
SMILES and InChIs

SMILES:
N(C(C(=O)O)C(C)C)Cc1ccc(N(C)C)cc1
Canonical SMILES:
CC(C(C(=O)O)NCc1ccc(cc1)N(C)C)C
InChI:
InChI=1S/C14H22N2O2/c1-10(2)13(14(17)18)15-9-11-5-7-12(8-6-11)16(3)4/h5-8,10,13,15H,9H2,1-4H3,(H,17,18)
InChIKey:
VBDCDGBSYXBTGY-UHFFFAOYSA-N

Cite this record

CBID:120113 http://www.chembase.cn/molecule-120113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({[4-(dimethylamino)phenyl]methyl}amino)-3-methylbutanoic acid
IUPAC Traditional name
2-({[4-(dimethylamino)phenyl]methyl}amino)-3-methylbutanoic acid
Synonyms
2-((4-(dimethylamino)benzyl)amino)-3-methylbutanoic acid
PubChem SID
162214466
PubChem CID
51051717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 51051717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9086833  H Acceptors
H Donor LogD (pH = 5.5) 0.061770972 
LogD (pH = 7.4) 0.10143951  Log P 0.100964256 
Molar Refractivity 73.3087 cm3 Polarizability 28.231733 Å3
Polar Surface Area 52.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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