1-N,4-N-di(octan-2-yl)benzene-1,4-diamine

C22H40N2 — CID 7688

IUPAC1-N,4-N-di(octan-2-yl)benzene-1,4-diamine
SMILESCCCCCCC(C)Nc1ccc(NC(C)CCCCCC)cc1
InChIInChI=1S/C22H40N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-20,23-24H,5-14H2,1-4H3
InChIKeyAPTGHASZJUAUCP-UHFFFAOYSA-N
MW332.58 g/mol
LogP7.23
Rot. Bonds14

About 1-N,4-N-di(octan-2-yl)benzene-1,4-diamine

1-N,4-N-di(octan-2-yl)benzene-1,4-diamine (PubChem CID 7688) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is 1-N,4-N-di(octan-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-di(octan-2-yl)benzene-1,4-diamine
PubChem CID7688
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC Name1-N,4-N-di(octan-2-yl)benzene-1,4-diamine
SMILESCCCCCCC(C)Nc1ccc(NC(C)CCCCCC)cc1
InChIInChI=1S/C22H40N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-20,23-24H,5-14H2,1-4H3
InChIKeyAPTGHASZJUAUCP-UHFFFAOYSA-N
XLogP7.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N,4-N-di(octan-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

1,4-Benzenediamine, N-(1,3-dimethylbutyl)-N'-phenyl-
CID 13101
N-isopropyl-N'-phenyl-p-phenylenediamine
CID 7573
N-Methylaniline
CID 7515
N-Ethylaniline
CID 7670
N,N-dimethyl-p-phenylenediamine
CID 7472
N,N-Diethyl-p-phenylenediamine
CID 7120
N-Isopropylaniline
CID 13032
N,N,N',N'-tetramethyl-p-phenylenediamine
CID 7490
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

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-di(octan-2-yl)benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-di(octan-2-yl)benzene-1,4-diamine (CID 7688) is 1-N,4-N-di(octan-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-di(octan-2-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-di(octan-2-yl)benzene-1,4-diamine is CCCCCCC(C)Nc1ccc(NC(C)CCCCCC)cc1.
What is the InChIKey of 1-N,4-N-di(octan-2-yl)benzene-1,4-diamine?
The InChIKey is APTGHASZJUAUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-20,23-24H,5-14H2,1-4H3.
What are the key properties of 1-N,4-N-di(octan-2-yl)benzene-1,4-diamine?
1-N,4-N-di(octan-2-yl)benzene-1,4-diamine has a molecular weight of 332.58 g/mol, XLogP of 7.23, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-di(octan-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 7688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).