1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride

C21H29BrCl2N2 — CID 71500069

IUPAC1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCc1cccc(CNC2CCCCC2NCc2ccc(Br)cc2)c1.Cl.Cl
InChIInChI=1S/C21H27BrN2.2ClH/c1-16-5-4-6-18(13-16)15-24-21-8-3-2-7-20(21)23-14-17-9-11-19(22)12-10-17;;/h4-6,9-13,20-21,23-24H,2-3,7-8,14-15H2,1H3;2*1H
InChIKeyOMCNXTBPAANDHE-UHFFFAOYSA-N
MW460.29 g/mol
LogP5.79
Rot. Bonds6

About 1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride

1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride (PubChem CID 71500069) has the molecular formula C21H29BrCl2N2 and a molecular weight of 460.29 g/mol. Its IUPAC name is 1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
PubChem CID71500069
Molecular FormulaC21H29BrCl2N2
Molecular Weight460.29 g/mol
Exact Mass458.09
IUPAC Name1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCc1cccc(CNC2CCCCC2NCc2ccc(Br)cc2)c1.Cl.Cl
InChIInChI=1S/C21H27BrN2.2ClH/c1-16-5-4-6-18(13-16)15-24-21-8-3-2-7-20(21)23-14-17-9-11-19(22)12-10-17;;/h4-6,9-13,20-21,23-24H,2-3,7-8,14-15H2,1H3;2*1H
InChIKeyOMCNXTBPAANDHE-UHFFFAOYSA-N
XLogP5.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.29
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of 1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride (CID 71500069) is 1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for 1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride is Cc1cccc(CNC2CCCCC2NCc2ccc(Br)cc2)c1.Cl.Cl.
What is the InChIKey of 1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is OMCNXTBPAANDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2.2ClH/c1-16-5-4-6-18(13-16)15-24-21-8-3-2-7-20(21)23-14-17-9-11-19(22)12-10-17;;/h4-6,9-13,20-21,23-24H,2-3,7-8,14-15H2,1H3;2*1H.
What are the key properties of 1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 460.29 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromophenyl)methyl]-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 71500069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).