2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine

C41H41N5 — CID 170570846

IUPAC2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine
SMILESCc1ccccc1Nc1ccc(Nc2ccc(N(C)c3ccc(Nc4ccc(Nc5ccccc5C)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C41H41N5/c1-28-10-6-8-12-38(28)44-34-18-24-40(30(3)26-34)42-32-14-20-36(21-15-32)46(5)37-22-16-33(17-23-37)43-41-25-19-35(27-31(41)4)45-39-13-9-7-11-29(39)2/h6-27,42-45H,1-5H3
InChIKeyZYELCWLKVOPLCL-UHFFFAOYSA-N
MW603.81 g/mol
LogP11.66
Rot. Bonds10

About 2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine

2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine (PubChem CID 170570846) has the molecular formula C41H41N5 and a molecular weight of 603.81 g/mol. Its IUPAC name is 2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine
PubChem CID170570846
Molecular FormulaC41H41N5
Molecular Weight603.81 g/mol
Exact Mass603.34
IUPAC Name2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine
SMILESCc1ccccc1Nc1ccc(Nc2ccc(N(C)c3ccc(Nc4ccc(Nc5ccccc5C)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C41H41N5/c1-28-10-6-8-12-38(28)44-34-18-24-40(30(3)26-34)42-32-14-20-36(21-15-32)46(5)37-22-16-33(17-23-37)43-41-25-19-35(27-31(41)4)45-39-13-9-7-11-29(39)2/h6-27,42-45H,1-5H3
InChIKeyZYELCWLKVOPLCL-UHFFFAOYSA-N
XLogP11.66
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 511.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-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

2,4,5-trimethyl-N-(2-methylphenyl)aniline
CID 142357624
1-N-[4-(dimethylamino)phenyl]-2-methylbenzene-1,4-diamine
CID 43616859
6-N-[4-(dimethylamino)phenyl]-2-methyl-4-N-(2-methylphenyl)pyrimidine-4,6-diamine
CID 112876996
2-methyl-N-[4-(2-methylphenyl)phenyl]aniline
CID 144650096
3,4-dimethyl-N-[2-methyl-4-(2-methylphenyl)phenyl]aniline
CID 164898383
4-N-(2,4-dimethylphenyl)-1-N-(3,4-dimethylphenyl)benzene-1,4-diamine
CID 101290973
4-(2-methylanilino)benzenesulfonic acid
CID 53426443
4-[4-(dimethylamino)butyl]-2-methyl-N-(2-methylphenyl)aniline
CID 22662689
4-(4-anilino-N-methylanilino)phenol
CID 143031995
1-N,4-N-dimethyl-4-N-phenylbenzene-1,4-diamine
CID 57314003
2-amino-5-(2-methylanilino)benzonitrile
CID 113323831
9,9-dimethyl-N-(2-methylphenyl)fluoren-3-amine
CID 156636262

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine (CID 170570846) is 2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine is Cc1ccccc1Nc1ccc(Nc2ccc(N(C)c3ccc(Nc4ccc(Nc5ccccc5C)cc4C)cc3)cc2)c(C)c1.
What is the InChIKey of 2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine?
The InChIKey is ZYELCWLKVOPLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N5/c1-28-10-6-8-12-38(28)44-34-18-24-40(30(3)26-34)42-32-14-20-36(21-15-32)46(5)37-22-16-33(17-23-37)43-41-25-19-35(27-31(41)4)45-39-13-9-7-11-29(39)2/h6-27,42-45H,1-5H3.
What are the key properties of 2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine?
2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine has a molecular weight of 603.81 g/mol, XLogP of 11.66, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-[4-[N-methyl-4-[2-methyl-4-(2-methylanilino)anilino]anilino]phenyl]-4-N-(2-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 170570846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).