4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine

C28H46N4O — CID 150528199

IUPAC4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine
SMILESCCCCCC(CCc1ccc(N)cc1N)OC(CCCCC)CCc1ccc(N)cc1N
InChIInChI=1S/C28H46N4O/c1-3-5-7-9-25(17-13-21-11-15-23(29)19-27(21)31)33-26(10-8-6-4-2)18-14-22-12-16-24(30)20-28(22)32/h11-12,15-16,19-20,25-26H,3-10,13-14,17-18,29-32H2,1-2H3
InChIKeyIDGZBRWGQOEPLU-UHFFFAOYSA-N
MW454.70 g/mol
LogP6.50
Rot. Bonds16

About 4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine

4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine (PubChem CID 150528199) has the molecular formula C28H46N4O and a molecular weight of 454.70 g/mol. Its IUPAC name is 4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine
PubChem CID150528199
Molecular FormulaC28H46N4O
Molecular Weight454.70 g/mol
Exact Mass454.37
IUPAC Name4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine
SMILESCCCCCC(CCc1ccc(N)cc1N)OC(CCCCC)CCc1ccc(N)cc1N
InChIInChI=1S/C28H46N4O/c1-3-5-7-9-25(17-13-21-11-15-23(29)19-27(21)31)33-26(10-8-6-4-2)18-14-22-12-16-24(30)20-28(22)32/h11-12,15-16,19-20,25-26H,3-10,13-14,17-18,29-32H2,1-2H3
InChIKeyIDGZBRWGQOEPLU-UHFFFAOYSA-N
XLogP6.50
TPSA113.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]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

4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine
CID 150262109
5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine
CID 150272080
4-(hexadecoxymethyl)benzene-1,3-diamine
CID 139899146
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene
CID 151687502
3-(5-amino-2-hexylphenyl)-4-hexylaniline
CID 69236433
3-(2,4-diaminophenyl)propane-1-thiol
CID 57273820
4-icosan-4-yloxyicosane
CID 87313284
3-methyl-4-octylaniline
CID 139523093
3-undecylnaphthalene-2,6-diamine
CID 150754371
4-[1-(4-aminophenoxy)octoxy]aniline
CID 90332086

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine?
The IUPAC name of 4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine (CID 150528199) is 4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine.
What is the SMILES notation for 4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine?
The canonical SMILES for 4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine is CCCCCC(CCc1ccc(N)cc1N)OC(CCCCC)CCc1ccc(N)cc1N.
What is the InChIKey of 4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine?
The InChIKey is IDGZBRWGQOEPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O/c1-3-5-7-9-25(17-13-21-11-15-23(29)19-27(21)31)33-26(10-8-6-4-2)18-14-22-12-16-24(30)20-28(22)32/h11-12,15-16,19-20,25-26H,3-10,13-14,17-18,29-32H2,1-2H3.
What are the key properties of 4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine?
4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine has a molecular weight of 454.70 g/mol, XLogP of 6.50, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2,4-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine is sourced from PubChem (CID 150528199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).