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6442-08-6 molecular structure
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4-[1-(4-amino-3-methylphenyl)cyclohexyl]-2-methylaniline

ChemBase ID: 229455
Molecular Formular: C20H26N2
Molecular Mass: 294.43384
Monoisotopic Mass: 294.20959884
SMILES and InChIs

SMILES:
C1(c2cc(c(cc2)N)C)(c2cc(c(cc2)N)C)CCCCC1
Canonical SMILES:
Nc1ccc(cc1C)C1(CCCCC1)c1ccc(c(c1)C)N
InChI:
InChI=1S/C20H26N2/c1-14-12-16(6-8-18(14)21)20(10-4-3-5-11-20)17-7-9-19(22)15(2)13-17/h6-9,12-13H,3-5,10-11,21-22H2,1-2H3
InChIKey:
CGEPGDQNCRDJHS-UHFFFAOYSA-N

Cite this record

CBID:229455 http://www.chembase.cn/molecule-229455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[1-(4-amino-3-methylphenyl)cyclohexyl]-2-methylaniline
IUPAC Traditional name
4-[1-(4-amino-3-methylphenyl)cyclohexyl]-2-methylaniline
Synonyms
4-[1-(4-amino-3-methylphenyl)cyclohexyl]-2-methylphenylamine
CAS Number
6442-08-6
MDL Number
MFCD00035859
PubChem SID
164285365
PubChem CID
80920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02101 external link Add to cart Please log in.
Data Source Data ID
PubChem 80920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8433466  LogD (pH = 7.4) 4.890453 
Log P 4.891077  Molar Refractivity 106.7973 cm3
Polarizability 36.031578 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
163 - 165°C expand Show data source
Hydrophobicity(logP)
4.764 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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