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91271-80-6 molecular structure
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[3-(piperidin-1-ylmethyl)phenyl]methanamine

ChemBase ID: 18117
Molecular Formular: C13H20N2
Molecular Mass: 204.3113
Monoisotopic Mass: 204.16264865
SMILES and InChIs

SMILES:
N1(Cc2cc(CN)ccc2)CCCCC1
Canonical SMILES:
NCc1cccc(c1)CN1CCCCC1
InChI:
InChI=1S/C13H20N2/c14-10-12-5-4-6-13(9-12)11-15-7-2-1-3-8-15/h4-6,9H,1-3,7-8,10-11,14H2
InChIKey:
BMNFPARGJHNMAX-UHFFFAOYSA-N

Cite this record

CBID:18117 http://www.chembase.cn/molecule-18117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(piperidin-1-ylmethyl)phenyl]methanamine
IUPAC Traditional name
[3-(piperidin-1-ylmethyl)phenyl]methanamine
Synonyms
3-Piperidin-1-ylmethyl-benzylamine
3-piperidin-1-ylmethyl benzylamine
[3-(piperidin-1-ylmethyl)phenyl]methanamine
CAS Number
91271-80-6
MDL Number
MFCD06408781
PubChem SID
160981424
PubChem CID
2794678

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.3395066  LogD (pH = 7.4) -1.842734 
Log P 1.8907771  Molar Refractivity 65.2161 cm3
Polarizability 25.595196 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.121 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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