3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine

C24H34N2 — CID 142025150

IUPAC3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine
SMILESCc1ccc(-c2ccc(CNCCCN3CCCC(C)CC3)cc2)cc1
InChIInChI=1S/C24H34N2/c1-20-5-3-16-26(18-14-20)17-4-15-25-19-22-8-12-24(13-9-22)23-10-6-21(2)7-11-23/h6-13,20,25H,3-5,14-19H2,1-2H3
InChIKeyOVVGESKOZSWVLA-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.26
Rot. Bonds7

About 3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine

3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine (PubChem CID 142025150) has the molecular formula C24H34N2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine
PubChem CID142025150
Molecular FormulaC24H34N2
Molecular Weight350.55 g/mol
Exact Mass350.27
IUPAC Name3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine
SMILESCc1ccc(-c2ccc(CNCCCN3CCCC(C)CC3)cc2)cc1
InChIInChI=1S/C24H34N2/c1-20-5-3-16-26(18-14-20)17-4-15-25-19-22-8-12-24(13-9-22)23-10-6-21(2)7-11-23/h6-13,20,25H,3-5,14-19H2,1-2H3
InChIKeyOVVGESKOZSWVLA-UHFFFAOYSA-N
XLogP5.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
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 3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine (CID 142025150) is 3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine is Cc1ccc(-c2ccc(CNCCCN3CCCC(C)CC3)cc2)cc1.
What is the InChIKey of 3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine?
The InChIKey is OVVGESKOZSWVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2/c1-20-5-3-16-26(18-14-20)17-4-15-25-19-22-8-12-24(13-9-22)23-10-6-21(2)7-11-23/h6-13,20,25H,3-5,14-19H2,1-2H3.
What are the key properties of 3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine?
3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine has a molecular weight of 350.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylazepan-1-yl)-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 142025150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).