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42195-94-8 molecular structure
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N,2,3-trimethylcyclohexan-1-amine

ChemBase ID: 35626
Molecular Formular: C9H19N
Molecular Mass: 141.25386
Monoisotopic Mass: 141.15174961
SMILES and InChIs

SMILES:
C1(C(NC)CCCC1C)C
Canonical SMILES:
CNC1CCCC(C1C)C
InChI:
InChI=1S/C9H19N/c1-7-5-4-6-9(10-3)8(7)2/h7-10H,4-6H2,1-3H3
InChIKey:
ZNYHMFMQFFSNIH-UHFFFAOYSA-N

Cite this record

CBID:35626 http://www.chembase.cn/molecule-35626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,2,3-trimethylcyclohexan-1-amine
IUPAC Traditional name
N,2,3-trimethylcyclohexan-1-amine
Synonyms
(2,3-dimethylcyclohexyl)methylamine
N,2,3-Trimethylcyclohexanamine
CAS Number
42195-94-8
MDL Number
MFCD11154125
PubChem SID
160998933
PubChem CID
23559805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23559805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.98026437  LogD (pH = 7.4) -0.7743548 
Log P 2.258384  Molar Refractivity 44.7278 cm3
Polarizability 18.13941 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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