4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine

C37H50N4 — CID 22119349

IUPAC4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
SMILESCC(C)CCC(C)Nc1ccc(Nc2ccccc2)cc1.CCCC(C)(C)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C19H26N2.C18H24N2/c1-15(2)9-10-16(3)20-18-11-13-19(14-12-18)21-17-7-5-4-6-8-17;1-4-14-18(2,3)20-17-12-10-16(11-13-17)19-15-8-6-5-7-9-15/h4-8,11-16,20-21H,9-10H2,1-3H3;5-13,19-20H,4,14H2,1-3H3
InChIKeyUSENZABUOOJTIH-UHFFFAOYSA-N
MW550.84 g/mol
LogP11.09
Rot. Bonds13

About 4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine

4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine (PubChem CID 22119349) has the molecular formula C37H50N4 and a molecular weight of 550.84 g/mol. Its IUPAC name is 4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
PubChem CID22119349
Molecular FormulaC37H50N4
Molecular Weight550.84 g/mol
Exact Mass550.40
IUPAC Name4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
SMILESCC(C)CCC(C)Nc1ccc(Nc2ccccc2)cc1.CCCC(C)(C)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C19H26N2.C18H24N2/c1-15(2)9-10-16(3)20-18-11-13-19(14-12-18)21-17-7-5-4-6-8-17;1-4-14-18(2,3)20-17-12-10-16(11-13-17)19-15-8-6-5-7-9-15/h4-8,11-16,20-21H,9-10H2,1-3H3;5-13,19-20H,4,14H2,1-3H3
InChIKeyUSENZABUOOJTIH-UHFFFAOYSA-N
XLogP11.09
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.84
LogP ≤ 511.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-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

6-N-(4-anilinophenyl)-4-N-[4-(5-methylhexan-2-ylamino)phenyl]-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4,6-triamine
CID 175506207
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
CID 129234717
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
CID 19805826
4-N-tert-butyl-1-N-phenylbenzene-1,4-diamine
CID 22245212
N-(2-methyltridecan-2-yl)aniline
CID 67784312
4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine
CID 170570801
3-N-(5-methylhexan-2-yl)-6-N-phenyl-1,2,4-triazine-3,6-diamine
CID 171819736
N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline
CID 159284388
2-N,2-N,2-trimethyl-4-N-phenylpentane-2,4-diamine
CID 13185865
4-N-(4-methylpentan-2-yl)-1-N-[4-(4-methylpentan-2-ylamino)phenyl]benzene-1,4-diamine
CID 10981440
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N-butan-2-yl-2-N-pentan-3-ylbenzene-1,2-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
CID 157426690

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine (CID 22119349) is 4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine is CC(C)CCC(C)Nc1ccc(Nc2ccccc2)cc1.CCCC(C)(C)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine?
The InChIKey is USENZABUOOJTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2.C18H24N2/c1-15(2)9-10-16(3)20-18-11-13-19(14-12-18)21-17-7-5-4-6-8-17;1-4-14-18(2,3)20-17-12-10-16(11-13-17)19-15-8-6-5-7-9-15/h4-8,11-16,20-21H,9-10H2,1-3H3;5-13,19-20H,4,14H2,1-3H3.
What are the key properties of 4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine?
4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine has a molecular weight of 550.84 g/mol, XLogP of 11.09, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 22119349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).