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

C18H24N2 — CID 13101

IUPAC4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
SMILESCC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3
InChIKeyZZMVLMVFYMGSMY-UHFFFAOYSA-N
MW268.40 g/mol
LogP5.28
Rot. Bonds6

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

4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine (PubChem CID 13101) has the molecular formula C18H24N2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
PubChem CID13101
Molecular FormulaC18H24N2
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Name4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
SMILESCC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3
InChIKeyZZMVLMVFYMGSMY-UHFFFAOYSA-N
XLogP5.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.40
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Diphenyl-P-Phenylenediamine
CID 6319
N-Phenyl-p-phenylenediamine
CID 7564
N-isopropyl-N'-phenyl-p-phenylenediamine
CID 7573
N-Ethylaniline
CID 7670
N-Isopropylaniline
CID 13032
N,N-Diethyl-p-phenylenediamine
CID 7120
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
N1-Cyclohexyl-N4-phenyl-1,4-benzenediamine
CID 92093
N-Butylaniline
CID 14310
N,N-Diethyl-p-phenylenediamine hydrochloride
CID 75145
N,N'-Diphenylethylenediamine
CID 67422
p-Aminodiphenylamine HCl
CID 75146

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine (CID 13101) is 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine is CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine?
The InChIKey is ZZMVLMVFYMGSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3.
What are the key properties of 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine?
4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine has a molecular weight of 268.40 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 13101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).