4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline

C36H51N — CID 141327378

IUPAC4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline
SMILESCCCCCCCCc1ccc(N(CCc2ccccc2)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C36H51N/c1-3-5-7-9-11-14-20-33-22-26-35(27-23-33)37(31-30-32-18-16-13-17-19-32)36-28-24-34(25-29-36)21-15-12-10-8-6-4-2/h13,16-19,22-29H,3-12,14-15,20-21,30-31H2,1-2H3
InChIKeyXVLVLNWWKUSUGH-UHFFFAOYSA-N
MW497.81 g/mol
LogP10.87
Rot. Bonds19

About 4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline

4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline (PubChem CID 141327378) has the molecular formula C36H51N and a molecular weight of 497.81 g/mol. Its IUPAC name is 4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline
PubChem CID141327378
Molecular FormulaC36H51N
Molecular Weight497.81 g/mol
Exact Mass497.40
IUPAC Name4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline
SMILESCCCCCCCCc1ccc(N(CCc2ccccc2)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C36H51N/c1-3-5-7-9-11-14-20-33-22-26-35(27-23-33)37(31-30-32-18-16-13-17-19-32)36-28-24-34(25-29-36)21-15-12-10-8-6-4-2/h13,16-19,22-29H,3-12,14-15,20-21,30-31H2,1-2H3
InChIKeyXVLVLNWWKUSUGH-UHFFFAOYSA-N
XLogP10.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of 4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline?
The IUPAC name of 4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline (CID 141327378) is 4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline.
What is the SMILES notation for 4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline?
The canonical SMILES for 4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline is CCCCCCCCc1ccc(N(CCc2ccccc2)c2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of 4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline?
The InChIKey is XVLVLNWWKUSUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N/c1-3-5-7-9-11-14-20-33-22-26-35(27-23-33)37(31-30-32-18-16-13-17-19-32)36-28-24-34(25-29-36)21-15-12-10-8-6-4-2/h13,16-19,22-29H,3-12,14-15,20-21,30-31H2,1-2H3.
What are the key properties of 4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline?
4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline has a molecular weight of 497.81 g/mol, XLogP of 10.87, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline is sourced from PubChem (CID 141327378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).