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439116-13-9 molecular structure
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tert-butyl N-{[2-(aminomethyl)phenyl]methyl}carbamate

ChemBase ID: 267837
Molecular Formular: C13H20N2O2
Molecular Mass: 236.3101
Monoisotopic Mass: 236.15247789
SMILES and InChIs

SMILES:
C(=O)(NCc1c(CN)cccc1)OC(C)(C)C
Canonical SMILES:
NCc1ccccc1CNC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-11-7-5-4-6-10(11)8-14/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKey:
GUYQLFMVQPGMOE-UHFFFAOYSA-N

Cite this record

CBID:267837 http://www.chembase.cn/molecule-267837.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-{[2-(aminomethyl)phenyl]methyl}carbamate
IUPAC Traditional name
tert-butyl N-{[2-(aminomethyl)phenyl]methyl}carbamate
Synonyms
tert-butyl N-{[2-(aminomethyl)phenyl]methyl}carbamate
(2-AMINOMETHYL-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER
CAS Number
439116-13-9
MDL Number
MFCD06739066
PubChem SID
164323747
PubChem CID
23000607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23000607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.796571  H Acceptors
H Donor LogD (pH = 5.5) -1.2179407 
LogD (pH = 7.4) 0.0020282932  Log P 1.7168801 
Molar Refractivity 67.8778 cm3 Polarizability 26.636948 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.749 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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