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

C36H58N2 — CID 71560696

IUPACN-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESCCCCCCCc1ccc(CNCC2CCCC(CNCc3ccc(CCCCCCC)cc3)C2)cc1
InChIInChI=1S/C36H58N2/c1-3-5-7-9-11-14-31-18-22-33(23-19-31)27-37-29-35-16-13-17-36(26-35)30-38-28-34-24-20-32(21-25-34)15-12-10-8-6-4-2/h18-25,35-38H,3-17,26-30H2,1-2H3
InChIKeyWGGBUUUEPSKVDZ-UHFFFAOYSA-N
MW518.87 g/mol
LogP9.40
Rot. Bonds20

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

N-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine (PubChem CID 71560696) has the molecular formula C36H58N2 and a molecular weight of 518.87 g/mol. Its IUPAC name is N-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound NameN-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine
PubChem CID71560696
Molecular FormulaC36H58N2
Molecular Weight518.87 g/mol
Exact Mass518.46
IUPAC NameN-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESCCCCCCCc1ccc(CNCC2CCCC(CNCc3ccc(CCCCCCC)cc3)C2)cc1
InChIInChI=1S/C36H58N2/c1-3-5-7-9-11-14-31-18-22-33(23-19-31)27-37-29-35-16-13-17-36(26-35)30-38-28-34-24-20-32(21-25-34)15-12-10-8-6-4-2/h18-25,35-38H,3-17,26-30H2,1-2H3
InChIKeyWGGBUUUEPSKVDZ-UHFFFAOYSA-N
XLogP9.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.87
LogP ≤ 59.40
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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Related Compounds

N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine
CID 71560688
4-[(4-nonylphenyl)methylamino]butan-1-ol
CID 70951495
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281
1-(3-chlorocyclohexyl)-N-[(4-ethylphenyl)methyl]methanamine
CID 114146431
1-cyclobutyl-N-[(4-methylphenyl)methyl]methanamine
CID 43298526
N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine
CID 71560449
ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane
CID 142267356
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
methanediol;4-[(4-undecylphenyl)methylamino]butanal
CID 142267639
3-[(4-nonylphenoxy)methyl]cyclohexan-1-ol
CID 71121349
4-[(cyclobutylmethylamino)methyl]-N-methylaniline
CID 115212787

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The IUPAC name of N-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine (CID 71560696) is N-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine.
What is the SMILES notation for N-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The canonical SMILES for N-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine is CCCCCCCc1ccc(CNCC2CCCC(CNCc3ccc(CCCCCCC)cc3)C2)cc1.
What is the InChIKey of N-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The InChIKey is WGGBUUUEPSKVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2/c1-3-5-7-9-11-14-31-18-22-33(23-19-31)27-37-29-35-16-13-17-36(26-35)30-38-28-34-24-20-32(21-25-34)15-12-10-8-6-4-2/h18-25,35-38H,3-17,26-30H2,1-2H3.
What are the key properties of N-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine?
N-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine has a molecular weight of 518.87 g/mol, XLogP of 9.40, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 71560696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).