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681508-91-8 molecular structure
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tert-butyl 4-{4-[(methylamino)methyl]phenyl}piperazine-1-carboxylate

ChemBase ID: 101174
Molecular Formular: C17H27N3O2
Molecular Mass: 305.41518
Monoisotopic Mass: 305.21032712
SMILES and InChIs

SMILES:
C(=O)(N1CCN(c2ccc(cc2)CNC)CC1)OC(C)(C)C
Canonical SMILES:
CNCc1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-11-9-19(10-12-20)15-7-5-14(6-8-15)13-18-4/h5-8,18H,9-13H2,1-4H3
InChIKey:
VERAVZPFPZKVCT-UHFFFAOYSA-N

Cite this record

CBID:101174 http://www.chembase.cn/molecule-101174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-{4-[(methylamino)methyl]phenyl}piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-{4-[(methylamino)methyl]phenyl}piperazine-1-carboxylate
Synonyms
tert-butyl 4-{4-[(methylamino)methyl]phenyl}piperazine-1-carboxylate
CAS Number
681508-91-8
MDL Number
MFCD08060503
PubChem SID
162087553
PubChem CID
7164564

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 7164564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.82026255  LogD (pH = 7.4) 0.037328262 
Log P 2.3869033  Molar Refractivity 89.4851 cm3
Polarizability 34.418373 Å3 Polar Surface Area 44.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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