2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine

C28H44N2 — CID 142760344

IUPAC2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine
SMILESCC(C)CCCCCC(C)c1cc(Nc2ccccc2)ccc1NC(C)CC(C)C
InChIInChI=1S/C28H44N2/c1-21(2)13-9-7-10-14-23(5)27-20-26(30-25-15-11-8-12-16-25)17-18-28(27)29-24(6)19-22(3)4/h8,11-12,15-18,20-24,29-30H,7,9-10,13-14,19H2,1-6H3
InChIKeyVJOQJLFCJVDTGC-UHFFFAOYSA-N
MW408.67 g/mol
LogP8.99
Rot. Bonds13

About 2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine

2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine (PubChem CID 142760344) has the molecular formula C28H44N2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine
PubChem CID142760344
Molecular FormulaC28H44N2
Molecular Weight408.67 g/mol
Exact Mass408.35
IUPAC Name2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine
SMILESCC(C)CCCCCC(C)c1cc(Nc2ccccc2)ccc1NC(C)CC(C)C
InChIInChI=1S/C28H44N2/c1-21(2)13-9-7-10-14-23(5)27-20-26(30-25-15-11-8-12-16-25)17-18-28(27)29-24(6)19-22(3)4/h8,11-12,15-18,20-24,29-30H,7,9-10,13-14,19H2,1-6H3
InChIKeyVJOQJLFCJVDTGC-UHFFFAOYSA-N
XLogP8.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(2S)-4-methylpentan-2-yl]-1-N-phenylbenzene-1,2-diamine
CID 95479757
4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
CID 129234717
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-phenylbenzene-1,4-diamine;octadecanoic acid
CID 158324844
1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CID 160998054
2-N-(4-methylpentan-2-yl)-1-N-(4-methylphenyl)benzene-1,2-diamine
CID 20976948
2-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
CID 54360216
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
N-phenyl-3,4-di(propan-2-yl)aniline
CID 139833806
3-N-butan-2-yl-1-N-phenylbenzene-1,3-diamine
CID 70460627
2-N-(4-methylpentan-2-yl)-5-N-phenylpyrazine-2,5-diamine
CID 171819508
N-(18-methylnonadecyl)aniline;hydrochloride
CID 173012868

Frequently Asked Questions

What is the IUPAC name of 2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine (CID 142760344) is 2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine is CC(C)CCCCCC(C)c1cc(Nc2ccccc2)ccc1NC(C)CC(C)C.
What is the InChIKey of 2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine?
The InChIKey is VJOQJLFCJVDTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2/c1-21(2)13-9-7-10-14-23(5)27-20-26(30-25-15-11-8-12-16-25)17-18-28(27)29-24(6)19-22(3)4/h8,11-12,15-18,20-24,29-30H,7,9-10,13-14,19H2,1-6H3.
What are the key properties of 2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine?
2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine has a molecular weight of 408.67 g/mol, XLogP of 8.99, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 142760344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).