cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine

C20H25ClN2 — CID 118250160

IUPACcis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine
SMILESCN[C@@]1(c2ccccc2Cl)CCCC[C@@H]1NCc1ccccc1
InChIInChI=1S/C20H25ClN2/c1-22-20(17-11-5-6-12-18(17)21)14-8-7-13-19(20)23-15-16-9-3-2-4-10-16/h2-6,9-12,19,22-23H,7-8,13-15H2,1H3/t19-,20+/m0/s1
InChIKeyHEVRCXMOBVNYBB-VQTJNVASSA-N
MW328.89 g/mol
LogP4.49
Rot. Bonds5

About cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine

cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine (PubChem CID 118250160) has the molecular formula C20H25ClN2 and a molecular weight of 328.89 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine
PubChem CID118250160
Molecular FormulaC20H25ClN2
Molecular Weight328.89 g/mol
Exact Mass328.17
IUPAC Namecis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine
SMILESCN[C@@]1(c2ccccc2Cl)CCCC[C@@H]1NCc1ccccc1
InChIInChI=1S/C20H25ClN2/c1-22-20(17-11-5-6-12-18(17)21)14-8-7-13-19(20)23-15-16-9-3-2-4-10-16/h2-6,9-12,19,22-23H,7-8,13-15H2,1H3/t19-,20+/m0/s1
InChIKeyHEVRCXMOBVNYBB-VQTJNVASSA-N
XLogP4.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Norchlorcyclizine
CID 9340
Clobenzorex
CID 735998
N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine
CID 71675
N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)--hydrogen chloride (1/2)
CID 9704
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)
CID 9705
1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
1-(2-(3-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414720
N-(2-chlorobenzyl)-1-phenylpropan-2-amine hydrochloride
CID 160796
[2-Amino-1-(2-Chlorophenyl)Ethyl]Dimethylamine
CID 3158580
Norchlorcyclizine, (+)-
CID 6540880

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine?
The IUPAC name of cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine (CID 118250160) is cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine?
The canonical SMILES for cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine is CN[C@@]1(c2ccccc2Cl)CCCC[C@@H]1NCc1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine?
The InChIKey is HEVRCXMOBVNYBB-VQTJNVASSA-N. The full InChI is InChI=1S/C20H25ClN2/c1-22-20(17-11-5-6-12-18(17)21)14-8-7-13-19(20)23-15-16-9-3-2-4-10-16/h2-6,9-12,19,22-23H,7-8,13-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine?
cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine has a molecular weight of 328.89 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine is sourced from PubChem (CID 118250160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).