N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine

C34H54N2 — CID 71560694

IUPACN-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESCCCCCCc1ccc(CNCC2CCCC(CNCc3ccc(CCCCCC)cc3)C2)cc1
InChIInChI=1S/C34H54N2/c1-3-5-7-9-12-29-16-20-31(21-17-29)25-35-27-33-14-11-15-34(24-33)28-36-26-32-22-18-30(19-23-32)13-10-8-6-4-2/h16-23,33-36H,3-15,24-28H2,1-2H3
InChIKeySLBNRLDGXASZSM-UHFFFAOYSA-N
MW490.82 g/mol
LogP8.62
Rot. Bonds18

About N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine

N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine (PubChem CID 71560694) has the molecular formula C34H54N2 and a molecular weight of 490.82 g/mol. Its IUPAC name is N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound NameN-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine
PubChem CID71560694
Molecular FormulaC34H54N2
Molecular Weight490.82 g/mol
Exact Mass490.43
IUPAC NameN-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESCCCCCCc1ccc(CNCC2CCCC(CNCc3ccc(CCCCCC)cc3)C2)cc1
InChIInChI=1S/C34H54N2/c1-3-5-7-9-12-29-16-20-31(21-17-29)25-35-27-33-14-11-15-34(24-33)28-36-26-32-22-18-30(19-23-32)13-10-8-6-4-2/h16-23,33-36H,3-15,24-28H2,1-2H3
InChIKeySLBNRLDGXASZSM-UHFFFAOYSA-N
XLogP8.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.82
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The IUPAC name of N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine (CID 71560694) is N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine.
What is the SMILES notation for N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The canonical SMILES for N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine is CCCCCCc1ccc(CNCC2CCCC(CNCc3ccc(CCCCCC)cc3)C2)cc1.
What is the InChIKey of N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The InChIKey is SLBNRLDGXASZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2/c1-3-5-7-9-12-29-16-20-31(21-17-29)25-35-27-33-14-11-15-34(24-33)28-36-26-32-22-18-30(19-23-32)13-10-8-6-4-2/h16-23,33-36H,3-15,24-28H2,1-2H3.
What are the key properties of N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine?
N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine has a molecular weight of 490.82 g/mol, XLogP of 8.62, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hexylphenyl)methyl]-1-[3-[[(4-hexylphenyl)methylamino]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 71560694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).