4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine

C26H32N2O2 — CID 58747356

IUPAC4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine
SMILESCCCCCCCCOc1ccc(-c2ccc(Oc3ccc(N)cc3N)cc2)cc1
InChIInChI=1S/C26H32N2O2/c1-2-3-4-5-6-7-18-29-23-13-8-20(9-14-23)21-10-15-24(16-11-21)30-26-17-12-22(27)19-25(26)28/h8-17,19H,2-7,18,27-28H2,1H3
InChIKeyZXGAEGYZYVWVMZ-UHFFFAOYSA-N
MW404.55 g/mol
LogP7.05
Rot. Bonds11

About 4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine

4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine (PubChem CID 58747356) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine
PubChem CID58747356
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine
SMILESCCCCCCCCOc1ccc(-c2ccc(Oc3ccc(N)cc3N)cc2)cc1
InChIInChI=1S/C26H32N2O2/c1-2-3-4-5-6-7-18-29-23-13-8-20(9-14-23)21-10-15-24(16-11-21)30-26-17-12-22(27)19-25(26)28/h8-17,19H,2-7,18,27-28H2,1H3
InChIKeyZXGAEGYZYVWVMZ-UHFFFAOYSA-N
XLogP7.05
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-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-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine
CID 58788083
2-methoxy-5-octoxyaniline
CID 103201140
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
4-heptoxybenzene-1,2-diamine
CID 54795786
5-methyl-2-(4-propoxyphenoxy)aniline
CID 43168923
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
azane;ethane;ethene;4-octadecoxyaniline
CID 142260214

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine?
The IUPAC name of 4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine (CID 58747356) is 4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine is CCCCCCCCOc1ccc(-c2ccc(Oc3ccc(N)cc3N)cc2)cc1.
What is the InChIKey of 4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine?
The InChIKey is ZXGAEGYZYVWVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-2-3-4-5-6-7-18-29-23-13-8-20(9-14-23)21-10-15-24(16-11-21)30-26-17-12-22(27)19-25(26)28/h8-17,19H,2-7,18,27-28H2,1H3.
What are the key properties of 4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine?
4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine has a molecular weight of 404.55 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine is sourced from PubChem (CID 58747356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).