1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine

C28H42N2 — CID 51040392

IUPAC1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine
SMILESCCCCc1ccc(CNC2CCCCC2NCc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C28H42N2/c1-3-5-9-23-13-17-25(18-14-23)21-29-27-11-7-8-12-28(27)30-22-26-19-15-24(16-20-26)10-6-4-2/h13-20,27-30H,3-12,21-22H2,1-2H3
InChIKeyBZHSIVUDMWXDPH-UHFFFAOYSA-N
MW406.66 g/mol
LogP6.56
Rot. Bonds12

About 1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine

1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine (PubChem CID 51040392) has the molecular formula C28H42N2 and a molecular weight of 406.66 g/mol. Its IUPAC name is 1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine
PubChem CID51040392
Molecular FormulaC28H42N2
Molecular Weight406.66 g/mol
Exact Mass406.33
IUPAC Name1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine
SMILESCCCCc1ccc(CNC2CCCCC2NCc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C28H42N2/c1-3-5-9-23-13-17-25(18-14-23)21-29-27-11-7-8-12-28(27)30-22-26-19-15-24(16-20-26)10-6-4-2/h13-20,27-30H,3-12,21-22H2,1-2H3
InChIKeyBZHSIVUDMWXDPH-UHFFFAOYSA-N
XLogP6.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-butylphenyl)methyl]cyclohexanamine
CID 70837938
N-[(4-butylphenyl)methyl]cyclobutanamine
CID 98783334
2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine
CID 71500072
1-N-[(4-methylphenyl)methyl]-2-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 71502123
trans-(1R,2R)-1-N,2-N-bis[(4-fluorophenyl)methyl]cyclohexane-1,2-diamine
CID 18660068
1-N,2-N-bis[(4-chlorophenyl)methyl]cyclohexane-1,2-diamine
CID 51040605
1-N,2-N-bis[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine
CID 18914017
N-[(4-propylphenyl)methyl]cyclohexanamine
CID 94685509
trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine
CID 102435306
1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 71501767
2-[(4-ethylphenyl)methylamino]cyclohexan-1-ol
CID 60612614
trans-(1R,2R)-1-N,2-N-bis[(4-phenylphenyl)methyl]cyclohexane-1,2-diamine
CID 122225965

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of 1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine (CID 51040392) is 1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for 1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for 1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine is CCCCc1ccc(CNC2CCCCC2NCc2ccc(CCCC)cc2)cc1.
What is the InChIKey of 1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine?
The InChIKey is BZHSIVUDMWXDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2/c1-3-5-9-23-13-17-25(18-14-23)21-29-27-11-7-8-12-28(27)30-22-26-19-15-24(16-20-26)10-6-4-2/h13-20,27-30H,3-12,21-22H2,1-2H3.
What are the key properties of 1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine?
1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine has a molecular weight of 406.66 g/mol, XLogP of 6.56, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 51040392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).