4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine

C38H55ClN2 — CID 134866313

IUPAC4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine
SMILESCCCCCCCCN(c1ccccc1C)c1cc(C)c(N(CCCCCCCC)c2cc(Cl)ccc2C)cc1C
InChIInChI=1S/C38H55ClN2/c1-7-9-11-13-15-19-25-40(35-22-18-17-21-30(35)3)36-27-33(6)37(28-32(36)5)41(26-20-16-14-12-10-8-2)38-29-34(39)24-23-31(38)4/h17-18,21-24,27-29H,7-16,19-20,25-26H2,1-6H3
InChIKeyWOUOSVCGCOTOEU-UHFFFAOYSA-N
MW575.33 g/mol
LogP12.57
Rot. Bonds18

About 4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine

4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine (PubChem CID 134866313) has the molecular formula C38H55ClN2 and a molecular weight of 575.33 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine
PubChem CID134866313
Molecular FormulaC38H55ClN2
Molecular Weight575.33 g/mol
Exact Mass574.41
IUPAC Name4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine
SMILESCCCCCCCCN(c1ccccc1C)c1cc(C)c(N(CCCCCCCC)c2cc(Cl)ccc2C)cc1C
InChIInChI=1S/C38H55ClN2/c1-7-9-11-13-15-19-25-40(35-22-18-17-21-30(35)3)36-27-33(6)37(28-32(36)5)41(26-20-16-14-12-10-8-2)38-29-34(39)24-23-31(38)4/h17-18,21-24,27-29H,7-16,19-20,25-26H2,1-6H3
InChIKeyWOUOSVCGCOTOEU-UHFFFAOYSA-N
XLogP12.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.33
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine 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

1-N,2-N-bis(2-methylphenyl)-2-N-octylbenzene-1,2-diamine
CID 134866352
N-(2,3-dimethylphenyl)-2,3-dimethyl-N-octadecylaniline;hydrochloride
CID 174279971
tetrakis(2-methyl-N-octylanilino)phosphanium
CID 21238722
1-hexyl-2-methyl-1-(2-methylphenyl)hydrazine
CID 174444235
1-(2-methylphenyl)-1,3-dioctadecylurea
CID 141260118
N'-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)propane-1,3-diamine;hydrochloride
CID 3021694
N'-(3-bromo-5-chloro-2-pyridinyl)-N'-(2-methylphenyl)propane-1,3-diamine
CID 114835412
2-(2-aminopropyl)-5-chloro-N-ethyl-N-(2-methylphenyl)aniline
CID 114860300
2-chloro-N,N-dihexylaniline
CID 139723528
2-(2-methyl-N-propylanilino)phenol
CID 12677144
1-(5-chloro-2-methylphenyl)decan-1-ol
CID 115783029
tetrakis(hexane);tris(1,2-xylene)
CID 173431292

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine?
The IUPAC name of 4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine (CID 134866313) is 4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine is CCCCCCCCN(c1ccccc1C)c1cc(C)c(N(CCCCCCCC)c2cc(Cl)ccc2C)cc1C.
What is the InChIKey of 4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine?
The InChIKey is WOUOSVCGCOTOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55ClN2/c1-7-9-11-13-15-19-25-40(35-22-18-17-21-30(35)3)36-27-33(6)37(28-32(36)5)41(26-20-16-14-12-10-8-2)38-29-34(39)24-23-31(38)4/h17-18,21-24,27-29H,7-16,19-20,25-26H2,1-6H3.
What are the key properties of 4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine?
4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine has a molecular weight of 575.33 g/mol, XLogP of 12.57, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methylphenyl)-2,5-dimethyl-1-N-(2-methylphenyl)-1-N,4-N-dioctylbenzene-1,4-diamine is sourced from PubChem (CID 134866313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).