4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine

C40H55N5 — CID 170570761

IUPAC4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine
SMILESCCN(c1ccc(Nc2ccc(NC(C)CC(C)C)c(C)c2)cc1)c1ccc(Nc2ccc(NC(C)CC(C)C)c(C)c2)cc1
InChIInChI=1S/C40H55N5/c1-10-45(37-17-11-33(12-18-37)43-35-15-21-39(29(6)25-35)41-31(8)23-27(2)3)38-19-13-34(14-20-38)44-36-16-22-40(30(7)26-36)42-32(9)24-28(4)5/h11-22,25-28,31-32,41-44H,10,23-24H2,1-9H3
InChIKeyADIJSMVTPNWPJO-UHFFFAOYSA-N
MW605.92 g/mol
LogP11.64
Rot. Bonds15

About 4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine

4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine (PubChem CID 170570761) has the molecular formula C40H55N5 and a molecular weight of 605.92 g/mol. Its IUPAC name is 4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine
PubChem CID170570761
Molecular FormulaC40H55N5
Molecular Weight605.92 g/mol
Exact Mass605.45
IUPAC Name4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine
SMILESCCN(c1ccc(Nc2ccc(NC(C)CC(C)C)c(C)c2)cc1)c1ccc(Nc2ccc(NC(C)CC(C)C)c(C)c2)cc1
InChIInChI=1S/C40H55N5/c1-10-45(37-17-11-33(12-18-37)43-35-15-21-39(29(6)25-35)41-31(8)23-27(2)3)38-19-13-34(14-20-38)44-36-16-22-40(30(7)26-36)42-32(9)24-28(4)5/h11-22,25-28,31-32,41-44H,10,23-24H2,1-9H3
InChIKeyADIJSMVTPNWPJO-UHFFFAOYSA-N
XLogP11.64
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.92
LogP ≤ 511.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Analyze 4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)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-dimethyl-N-(4-methylpentan-2-yl)aniline
CID 43104153
4-N-(4-methylpentan-2-yl)-1-N-[4-(4-methylpentan-2-ylamino)phenyl]benzene-1,4-diamine
CID 10981440
4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine
CID 170570875
4-N,4-N-diethyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine
CID 43680171
1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 178132403
2-methyl-N-(4-methylpentan-2-yl)aniline
CID 43196655
4-N-[4-(N-ethyl-4-methylanilino)phenyl]-1-N-phenylbenzene-1,4-diamine
CID 21276065
2-N-(4-methylpentan-2-yl)-1-N-(4-methylphenyl)benzene-1,2-diamine
CID 20976948
3-methyl-4-(4-methylpentan-2-ylamino)benzamide
CID 43706917
2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine
CID 142760344
2-methyl-N-(4-methylpentan-2-yl)-4-(1,3,4-oxadiazol-2-yl)aniline
CID 43735645
2-N-[(2S)-4-methylpentan-2-yl]-1-N-phenylbenzene-1,2-diamine
CID 95479757

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine (CID 170570761) is 4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine is CCN(c1ccc(Nc2ccc(NC(C)CC(C)C)c(C)c2)cc1)c1ccc(Nc2ccc(NC(C)CC(C)C)c(C)c2)cc1.
What is the InChIKey of 4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine?
The InChIKey is ADIJSMVTPNWPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5/c1-10-45(37-17-11-33(12-18-37)43-35-15-21-39(29(6)25-35)41-31(8)23-27(2)3)38-19-13-34(14-20-38)44-36-16-22-40(30(7)26-36)42-32(9)24-28(4)5/h11-22,25-28,31-32,41-44H,10,23-24H2,1-9H3.
What are the key properties of 4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine?
4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine has a molecular weight of 605.92 g/mol, XLogP of 11.64, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[N-ethyl-4-[3-methyl-4-(4-methylpentan-2-ylamino)anilino]anilino]phenyl]-2-methyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 170570761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).