2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride

C20H27Cl3N2 — CID 156624412

IUPAC2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride
SMILESCNC1(c2ccccc2Cl)CCCCC1NCc1ccccc1.Cl.Cl
InChIInChI=1S/C20H25ClN2.2ClH/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;2*1H
InChIKeyFETLBFUSKQDBTB-UHFFFAOYSA-N
MW401.81 g/mol
LogP5.33
Rot. Bonds5

About 2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride

2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride (PubChem CID 156624412) has the molecular formula C20H27Cl3N2 and a molecular weight of 401.81 g/mol. Its IUPAC name is 2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride
PubChem CID156624412
Molecular FormulaC20H27Cl3N2
Molecular Weight401.81 g/mol
Exact Mass400.12
IUPAC Name2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride
SMILESCNC1(c2ccccc2Cl)CCCCC1NCc1ccccc1.Cl.Cl
InChIInChI=1S/C20H25ClN2.2ClH/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;2*1H
InChIKeyFETLBFUSKQDBTB-UHFFFAOYSA-N
XLogP5.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.81
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of 2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride (CID 156624412) is 2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for 2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride is CNC1(c2ccccc2Cl)CCCCC1NCc1ccccc1.Cl.Cl.
What is the InChIKey of 2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is FETLBFUSKQDBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2.2ClH/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;2*1H.
What are the key properties of 2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride?
2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 401.81 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 156624412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).