1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine

C38H33N3 — CID 142252530

IUPAC1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
SMILESCc1cccc(Nc2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C38H33N3/c1-29-11-9-13-32(27-29)39-31-19-21-35(22-20-31)40(33-14-5-3-6-15-33)36-23-25-37(26-24-36)41(34-16-7-4-8-17-34)38-18-10-12-30(2)28-38/h3-28,39H,1-2H3
InChIKeyXLZIEGUXAUGCFT-UHFFFAOYSA-N
MW531.70 g/mol
LogP10.99
Rot. Bonds8

About 1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine

1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine (PubChem CID 142252530) has the molecular formula C38H33N3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
PubChem CID142252530
Molecular FormulaC38H33N3
Molecular Weight531.70 g/mol
Exact Mass531.27
IUPAC Name1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
SMILESCc1cccc(Nc2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C38H33N3/c1-29-11-9-13-32(27-29)39-31-19-21-35(22-20-31)40(33-14-5-3-6-15-33)36-23-25-37(26-24-36)41(34-16-7-4-8-17-34)38-18-10-12-30(2)28-38/h3-28,39H,1-2H3
InChIKeyXLZIEGUXAUGCFT-UHFFFAOYSA-N
XLogP10.99
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 510.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-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

N-[4-(4-anilinophenyl)phenyl]-3-methyl-N-phenylaniline
CID 11235664
5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71054362
3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile
CID 70805216
ethane;1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 91177685
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
N-[4-(4-anilinophenyl)phenyl]-3-methylaniline
CID 90221896
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane
CID 145125987
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
1,1'-biphenyl;3-methyl-N-phenylaniline
CID 19838437

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine (CID 142252530) is 1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine is Cc1cccc(Nc2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of 1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The InChIKey is XLZIEGUXAUGCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3/c1-29-11-9-13-32(27-29)39-31-19-21-35(22-20-31)40(33-14-5-3-6-15-33)36-23-25-37(26-24-36)41(34-16-7-4-8-17-34)38-18-10-12-30(2)28-38/h3-28,39H,1-2H3.
What are the key properties of 1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine has a molecular weight of 531.70 g/mol, XLogP of 10.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 142252530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).