1-N,4-N-dioctylbenzene-1,4-diamine

C22H40N2 — CID 517609

IUPAC1-N,4-N-dioctylbenzene-1,4-diamine
SMILESCCCCCCCCNc1ccc(NCCCCCCCC)cc1
InChIInChI=1S/C22H40N2/c1-3-5-7-9-11-13-19-23-21-15-17-22(18-16-21)24-20-14-12-10-8-6-4-2/h15-18,23-24H,3-14,19-20H2,1-2H3
InChIKeyDFNXHHNFURNWAF-UHFFFAOYSA-N
MW332.58 g/mol
LogP7.23
Rot. Bonds16

About 1-N,4-N-dioctylbenzene-1,4-diamine

1-N,4-N-dioctylbenzene-1,4-diamine (PubChem CID 517609) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is 1-N,4-N-dioctylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-dioctylbenzene-1,4-diamine
PubChem CID517609
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC Name1-N,4-N-dioctylbenzene-1,4-diamine
SMILESCCCCCCCCNc1ccc(NCCCCCCCC)cc1
InChIInChI=1S/C22H40N2/c1-3-5-7-9-11-13-19-23-21-15-17-22(18-16-21)24-20-14-12-10-8-6-4-2/h15-18,23-24H,3-14,19-20H2,1-2H3
InChIKeyDFNXHHNFURNWAF-UHFFFAOYSA-N
XLogP7.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
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-dioctylbenzene-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

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dioctylbenzene-1,4-diamine?
The IUPAC name of 1-N,4-N-dioctylbenzene-1,4-diamine (CID 517609) is 1-N,4-N-dioctylbenzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-dioctylbenzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-dioctylbenzene-1,4-diamine is CCCCCCCCNc1ccc(NCCCCCCCC)cc1.
What is the InChIKey of 1-N,4-N-dioctylbenzene-1,4-diamine?
The InChIKey is DFNXHHNFURNWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2/c1-3-5-7-9-11-13-19-23-21-15-17-22(18-16-21)24-20-14-12-10-8-6-4-2/h15-18,23-24H,3-14,19-20H2,1-2H3.
What are the key properties of 1-N,4-N-dioctylbenzene-1,4-diamine?
1-N,4-N-dioctylbenzene-1,4-diamine has a molecular weight of 332.58 g/mol, XLogP of 7.23, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dioctylbenzene-1,4-diamine is sourced from PubChem (CID 517609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).