2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride

C22H32Cl2N2 — CID 71502119

IUPAC2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCc1ccc(CNC2CCCCC2NCc2ccccc2C)cc1.Cl.Cl
InChIInChI=1S/C22H30N2.2ClH/c1-17-11-13-19(14-12-17)15-23-21-9-5-6-10-22(21)24-16-20-8-4-3-7-18(20)2;;/h3-4,7-8,11-14,21-24H,5-6,9-10,15-16H2,1-2H3;2*1H
InChIKeyZKLUGLZWKMEGGP-UHFFFAOYSA-N
MW395.42 g/mol
LogP5.34
Rot. Bonds6

About 2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride

2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride (PubChem CID 71502119) has the molecular formula C22H32Cl2N2 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
PubChem CID71502119
Molecular FormulaC22H32Cl2N2
Molecular Weight395.42 g/mol
Exact Mass394.19
IUPAC Name2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCc1ccc(CNC2CCCCC2NCc2ccccc2C)cc1.Cl.Cl
InChIInChI=1S/C22H30N2.2ClH/c1-17-11-13-19(14-12-17)15-23-21-9-5-6-10-22(21)24-16-20-8-4-3-7-18(20)2;;/h3-4,7-8,11-14,21-24H,5-6,9-10,15-16H2,1-2H3;2*1H
InChIKeyZKLUGLZWKMEGGP-UHFFFAOYSA-N
XLogP5.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of 2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride (CID 71502119) is 2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for 2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride is Cc1ccc(CNC2CCCCC2NCc2ccccc2C)cc1.Cl.Cl.
What is the InChIKey of 2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is ZKLUGLZWKMEGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2.2ClH/c1-17-11-13-19(14-12-17)15-23-21-9-5-6-10-22(21)24-16-20-8-4-3-7-18(20)2;;/h3-4,7-8,11-14,21-24H,5-6,9-10,15-16H2,1-2H3;2*1H.
What are the key properties of 2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 395.42 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 71502119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).