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

C32H50N2 — CID 71560692

IUPACN-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESCCCCCc1ccc(CNCC2CCCC(CNCc3ccc(CCCCC)cc3)C2)cc1
InChIInChI=1S/C32H50N2/c1-3-5-7-10-27-14-18-29(19-15-27)23-33-25-31-12-9-13-32(22-31)26-34-24-30-20-16-28(17-21-30)11-8-6-4-2/h14-21,31-34H,3-13,22-26H2,1-2H3
InChIKeyUNGYGJIYVWDHSU-UHFFFAOYSA-N
MW462.77 g/mol
LogP7.84
Rot. Bonds16

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

N-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine (PubChem CID 71560692) has the molecular formula C32H50N2 and a molecular weight of 462.77 g/mol. Its IUPAC name is N-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound NameN-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine
PubChem CID71560692
Molecular FormulaC32H50N2
Molecular Weight462.77 g/mol
Exact Mass462.40
IUPAC NameN-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESCCCCCc1ccc(CNCC2CCCC(CNCc3ccc(CCCCC)cc3)C2)cc1
InChIInChI=1S/C32H50N2/c1-3-5-7-10-27-14-18-29(19-15-27)23-33-25-31-12-9-13-32(22-31)26-34-24-30-20-16-28(17-21-30)11-8-6-4-2/h14-21,31-34H,3-13,22-26H2,1-2H3
InChIKeyUNGYGJIYVWDHSU-UHFFFAOYSA-N
XLogP7.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 57.84
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-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The IUPAC name of N-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine (CID 71560692) is N-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine.
What is the SMILES notation for N-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The canonical SMILES for N-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine is CCCCCc1ccc(CNCC2CCCC(CNCc3ccc(CCCCC)cc3)C2)cc1.
What is the InChIKey of N-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The InChIKey is UNGYGJIYVWDHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2/c1-3-5-7-10-27-14-18-29(19-15-27)23-33-25-31-12-9-13-32(22-31)26-34-24-30-20-16-28(17-21-30)11-8-6-4-2/h14-21,31-34H,3-13,22-26H2,1-2H3.
What are the key properties of N-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine?
N-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine has a molecular weight of 462.77 g/mol, XLogP of 7.84, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pentylphenyl)methyl]-1-[3-[[(4-pentylphenyl)methylamino]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 71560692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).