1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine

C21H27ClN2 — CID 174600194

IUPAC1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine
SMILESCC1(NCCc2ccccc2)CCC(N)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN2/c1-20(24-15-10-17-6-3-2-4-7-17)11-13-21(23,14-12-20)18-8-5-9-19(22)16-18/h2-9,16,24H,10-15,23H2,1H3
InChIKeyGDKRHHAJOPDTIO-UHFFFAOYSA-N
MW342.91 g/mol
LogP4.66
Rot. Bonds5

About 1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine

1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine (PubChem CID 174600194) has the molecular formula C21H27ClN2 and a molecular weight of 342.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine
PubChem CID174600194
Molecular FormulaC21H27ClN2
Molecular Weight342.91 g/mol
Exact Mass342.19
IUPAC Name1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine
SMILESCC1(NCCc2ccccc2)CCC(N)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN2/c1-20(24-15-10-17-6-3-2-4-7-17)11-13-21(23,14-12-20)18-8-5-9-19(22)16-18/h2-9,16,24H,10-15,23H2,1H3
InChIKeyGDKRHHAJOPDTIO-UHFFFAOYSA-N
XLogP4.66
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(3-chlorophenyl)phenyl]cyclopropan-1-amine;hydrochloride
CID 167713457
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111081118
4-amino-4-(3-chlorophenyl)cyclohexan-1-one
CID 115034262
1-(3-chlorophenyl)-3-fluoro-3-methylcyclobutan-1-amine
CID 115028526
3-chlorobenzonitrile;1-(3-chlorophenyl)cyclopropan-1-amine;hydrochloride
CID 159605665
5-(3-chlorophenyl)spiro[2.3]hexan-5-amine
CID 65008597
1-(3-chlorophenyl)-3,3-difluorocyclopentan-1-amine
CID 115038563
3,5-dimethyl-N-(2-phenylethyl)adamantan-1-amine
CID 17157081
1-chloro-3-(1-methylcyclopropyl)benzene;ethane
CID 171088326
N-[2-(4-aminophenyl)ethyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119547500
1-(3-chlorophenyl)-3,3-difluorocyclobutan-1-amine
CID 105471866
4,4-dimethyl-1-(3-propylphenyl)cycloheptan-1-amine
CID 116543030

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine?
The IUPAC name of 1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine (CID 174600194) is 1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine is CC1(NCCc2ccccc2)CCC(N)(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine?
The InChIKey is GDKRHHAJOPDTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2/c1-20(24-15-10-17-6-3-2-4-7-17)11-13-21(23,14-12-20)18-8-5-9-19(22)16-18/h2-9,16,24H,10-15,23H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine?
1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine has a molecular weight of 342.91 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 174600194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).