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147769-93-5 molecular structure
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(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine

ChemBase ID: 796204
Molecular Formular: C16H26N2
Molecular Mass: 246.39104
Monoisotopic Mass: 246.20959884
SMILES and InChIs

SMILES:
N[C@@H](CC(C)C)c1c(cccc1)N1CCCCC1
Canonical SMILES:
CC(C[C@@H](c1ccccc1N1CCCCC1)N)C
InChI:
InChI=1S/C16H26N2/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3/t15-/m0/s1
InChIKey:
CARYLRSDNWJCJV-HNNXBMFYSA-N

Cite this record

CBID:796204 http://www.chembase.cn/molecule-796204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine
IUPAC Traditional name
(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine
Synonyms
(S)-3-Methyl-1-(2-(1-piperidinyl)phenyl)butylaMine
(S)-3-METHYL-1-(2-PIPERIDIN-1-YLPHENYL)BUTYLAMINE
CAS Number
147769-93-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.75129336  LogD (pH = 7.4) 1.8284812 
Log P 3.7281094  Molar Refractivity 79.1944 cm3
Polarizability 30.73378 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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