(2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride

C25H31Cl3N2 — CID 158375573

IUPAC(2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride
SMILESCC(N[C@H]1CCCCC1NCc1ccccc1Cl)c1cccc2ccccc12.Cl.Cl
InChIInChI=1S/C25H29ClN2.2ClH/c1-18(21-13-8-11-19-9-2-4-12-22(19)21)28-25-16-7-6-15-24(25)27-17-20-10-3-5-14-23(20)26;;/h2-5,8-14,18,24-25,27-28H,6-7,15-17H2,1H3;2*1H/t18?,24?,25-;;/m0../s1
InChIKeyXAAAQGCDWDLFQO-MRIQNYQNSA-N
MW465.90 g/mol
LogP7.09
Rot. Bonds6

About (2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride

(2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride (PubChem CID 158375573) has the molecular formula C25H31Cl3N2 and a molecular weight of 465.90 g/mol. Its IUPAC name is (2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride
PubChem CID158375573
Molecular FormulaC25H31Cl3N2
Molecular Weight465.90 g/mol
Exact Mass464.16
IUPAC Name(2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride
SMILESCC(N[C@H]1CCCCC1NCc1ccccc1Cl)c1cccc2ccccc12.Cl.Cl
InChIInChI=1S/C25H29ClN2.2ClH/c1-18(21-13-8-11-19-9-2-4-12-22(19)21)28-25-16-7-6-15-24(25)27-17-20-10-3-5-14-23(20)26;;/h2-5,8-14,18,24-25,27-28H,6-7,15-17H2,1H3;2*1H/t18?,24?,25-;;/m0../s1
InChIKeyXAAAQGCDWDLFQO-MRIQNYQNSA-N
XLogP7.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.90
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(1-naphthalen-1-ylethylamino)cyclohexyl]methanol
CID 103729780
N-[(2-chlorophenyl)methyl]-2-methylcyclohexan-1-amine
CID 43079937
N-(1-naphthalen-1-ylethyl)cyclopropanamine
CID 16775384
molecular hydrogen;N-[(1R)-1-naphthalen-1-ylethyl]cyclohexanamine
CID 143807841
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]cyclohexan-1-ol
CID 81379546
3-(2-chlorophenyl)-N-[(1R)-1-naphthalen-1-ylethyl]propan-1-amine
CID 54480749
N-[(2S)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 58779401
(1R)-N-[[1-[(2-chlorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine
CID 59178527
N-[(1R,2R)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide;hydrochloride
CID 11849381
N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide;hydrochloride
CID 11849472
N-[2-(2-chlorophenyl)ethyl]-N'-[(1S)-1-naphthalen-1-ylethyl]ethane-1,2-diamine
CID 129364517
2,5-dimethoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
CID 11849518

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of (2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride (CID 158375573) is (2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for (2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for (2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride is CC(N[C@H]1CCCCC1NCc1ccccc1Cl)c1cccc2ccccc12.Cl.Cl.
What is the InChIKey of (2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is XAAAQGCDWDLFQO-MRIQNYQNSA-N. The full InChI is InChI=1S/C25H29ClN2.2ClH/c1-18(21-13-8-11-19-9-2-4-12-22(19)21)28-25-16-7-6-15-24(25)27-17-20-10-3-5-14-23(20)26;;/h2-5,8-14,18,24-25,27-28H,6-7,15-17H2,1H3;2*1H/t18?,24?,25-;;/m0../s1.
What are the key properties of (2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride?
(2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 465.90 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 158375573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).