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

C24H36Cl2N2 — CID 71499688

IUPAC2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCc1ccccc1CNC1CCCCC1NCc1ccc(C(C)C)cc1.Cl.Cl
InChIInChI=1S/C24H34N2.2ClH/c1-18(2)21-14-12-20(13-15-21)16-25-23-10-6-7-11-24(23)26-17-22-9-5-4-8-19(22)3;;/h4-5,8-9,12-15,18,23-26H,6-7,10-11,16-17H2,1-3H3;2*1H
InChIKeyOJZKMPISIHMRQA-UHFFFAOYSA-N
MW423.47 g/mol
LogP6.15
Rot. Bonds7

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

2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride (PubChem CID 71499688) has the molecular formula C24H36Cl2N2 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
PubChem CID71499688
Molecular FormulaC24H36Cl2N2
Molecular Weight423.47 g/mol
Exact Mass422.23
IUPAC Name2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCc1ccccc1CNC1CCCCC1NCc1ccc(C(C)C)cc1.Cl.Cl
InChIInChI=1S/C24H34N2.2ClH/c1-18(2)21-14-12-20(13-15-21)16-25-23-10-6-7-11-24(23)26-17-22-9-5-4-8-19(22)3;;/h4-5,8-9,12-15,18,23-26H,6-7,10-11,16-17H2,1-3H3;2*1H
InChIKeyOJZKMPISIHMRQA-UHFFFAOYSA-N
XLogP6.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 56.15
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-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of 2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride (CID 71499688) is 2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for 2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride is Cc1ccccc1CNC1CCCCC1NCc1ccc(C(C)C)cc1.Cl.Cl.
What is the InChIKey of 2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is OJZKMPISIHMRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2.2ClH/c1-18(2)21-14-12-20(13-15-21)16-25-23-10-6-7-11-24(23)26-17-22-9-5-4-8-19(22)3;;/h4-5,8-9,12-15,18,23-26H,6-7,10-11,16-17H2,1-3H3;2*1H.
What are the key properties of 2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
2-N-[(2-methylphenyl)methyl]-1-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 423.47 g/mol, XLogP of 6.15, 7 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-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 71499688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).