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46193-94-6 molecular structure
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(1-benzylazetidin-2-yl)methanamine

ChemBase ID: 259297
Molecular Formular: C11H16N2
Molecular Mass: 176.25814
Monoisotopic Mass: 176.13134852
SMILES and InChIs

SMILES:
N1(Cc2ccccc2)CCC1CN
Canonical SMILES:
NCC1CCN1Cc1ccccc1
InChI:
InChI=1S/C11H16N2/c12-8-11-6-7-13(11)9-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2
InChIKey:
VEWIYLBNEGSCTO-UHFFFAOYSA-N

Cite this record

CBID:259297 http://www.chembase.cn/molecule-259297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-benzylazetidin-2-yl)methanamine
IUPAC Traditional name
(1-benzylazetidin-2-yl)methanamine
Synonyms
(1-benzylazetidin-2-yl)methanamine
C-(1-Benzyl-azetidin-2-yl)-methylamine
CAS Number
46193-94-6
MDL Number
MFCD06658338
PubChem SID
164315207
PubChem CID
11789748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11789748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9952846  LogD (pH = 7.4) -1.0071232 
Log P 1.0658606  Molar Refractivity 55.1171 cm3
Polarizability 21.906345 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.493 expand Show data source
Purity
95% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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