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1017145-79-7 molecular structure
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[2-(aminomethyl)butyl]benzene

ChemBase ID: 308692
Molecular Formular: C11H17N
Molecular Mass: 163.25938
Monoisotopic Mass: 163.13609955
SMILES and InChIs

SMILES:
C(c1ccccc1)C(CN)CC
Canonical SMILES:
CCC(Cc1ccccc1)CN
InChI:
InChI=1S/C11H17N/c1-2-10(9-12)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9,12H2,1H3
InChIKey:
GGYONGNXNLXRAS-UHFFFAOYSA-N

Cite this record

CBID:308692 http://www.chembase.cn/molecule-308692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(aminomethyl)butyl]benzene
IUPAC Traditional name
[2-(aminomethyl)butyl]benzene
Synonyms
(2-benzylbutyl)amine
CAS Number
1017145-79-7
MDL Number
MFCD09894586

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.37864304  LogD (pH = 7.4) 0.13370177 
Log P 2.6417856  Molar Refractivity 52.96 cm3
Polarizability 21.059267 Å3 Polar Surface Area 26.02 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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