N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine

C36H58N2 — CID 71560688

IUPACN-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESCCCCCCCc1ccccc1CNCC1CCCC(CNCc2ccccc2CCCCCCC)C1
InChIInChI=1S/C36H58N2/c1-3-5-7-9-11-20-33-22-13-15-24-35(33)29-37-27-31-18-17-19-32(26-31)28-38-30-36-25-16-14-23-34(36)21-12-10-8-6-4-2/h13-16,22-25,31-32,37-38H,3-12,17-21,26-30H2,1-2H3
InChIKeyFWMUWWJUFHNNOR-UHFFFAOYSA-N
MW518.87 g/mol
LogP9.40
Rot. Bonds20

About N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine

N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine (PubChem CID 71560688) has the molecular formula C36H58N2 and a molecular weight of 518.87 g/mol. Its IUPAC name is N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound NameN-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine
PubChem CID71560688
Molecular FormulaC36H58N2
Molecular Weight518.87 g/mol
Exact Mass518.46
IUPAC NameN-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESCCCCCCCc1ccccc1CNCC1CCCC(CNCc2ccccc2CCCCCCC)C1
InChIInChI=1S/C36H58N2/c1-3-5-7-9-11-20-33-22-13-15-24-35(33)29-37-27-31-18-17-19-32(26-31)28-38-30-36-25-16-14-23-34(36)21-12-10-8-6-4-2/h13-16,22-25,31-32,37-38H,3-12,17-21,26-30H2,1-2H3
InChIKeyFWMUWWJUFHNNOR-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-[(4-heptylphenyl)methyl]-1-[3-[[(4-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine
CID 71560696
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-cyclopropyl-N-[(2-hexoxyphenyl)methyl]methanamine
CID 54805002
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
CID 14801566
1,2-dihexylbenzene;hydrate
CID 172833093
1-(2-dodecylphenyl)-N,N-dimethylmethanamine;hydroiodide
CID 173329859
1,2-didecylbenzene;phosphonous acid
CID 70526437
2-[(cyclopentylmethylamino)methyl]phenol
CID 43370918

Frequently Asked Questions

What is the IUPAC name of N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The IUPAC name of N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine (CID 71560688) is N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine.
What is the SMILES notation for N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The canonical SMILES for N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine is CCCCCCCc1ccccc1CNCC1CCCC(CNCc2ccccc2CCCCCCC)C1.
What is the InChIKey of N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The InChIKey is FWMUWWJUFHNNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2/c1-3-5-7-9-11-20-33-22-13-15-24-35(33)29-37-27-31-18-17-19-32(26-31)28-38-30-36-25-16-14-23-34(36)21-12-10-8-6-4-2/h13-16,22-25,31-32,37-38H,3-12,17-21,26-30H2,1-2H3.
What are the key properties of N-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine?
N-[(2-heptylphenyl)methyl]-1-[3-[[(2-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-[(2-heptylphenyl)methyl]-1-[3-[[(2-heptylphenyl)methylamino]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 71560688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).