5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine

C28H46N4O — CID 150272080

IUPAC5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine
SMILESCCCCCC(CCc1cc(N)cc(N)c1)OC(CCCCC)CCc1cc(N)cc(N)c1
InChIInChI=1S/C28H46N4O/c1-3-5-7-9-27(13-11-21-15-23(29)19-24(30)16-21)33-28(10-8-6-4-2)14-12-22-17-25(31)20-26(32)18-22/h15-20,27-28H,3-14,29-32H2,1-2H3
InChIKeyGDTWNLJAHZEBKJ-UHFFFAOYSA-N
MW454.70 g/mol
LogP6.50
Rot. Bonds16

About 5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine

5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine (PubChem CID 150272080) has the molecular formula C28H46N4O and a molecular weight of 454.70 g/mol. Its IUPAC name is 5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine
PubChem CID150272080
Molecular FormulaC28H46N4O
Molecular Weight454.70 g/mol
Exact Mass454.37
IUPAC Name5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine
SMILESCCCCCC(CCc1cc(N)cc(N)c1)OC(CCCCC)CCc1cc(N)cc(N)c1
InChIInChI=1S/C28H46N4O/c1-3-5-7-9-27(13-11-21-15-23(29)19-24(30)16-21)33-28(10-8-6-4-2)14-12-22-17-25(31)20-26(32)18-22/h15-20,27-28H,3-14,29-32H2,1-2H3
InChIKeyGDTWNLJAHZEBKJ-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine?
The IUPAC name of 5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine (CID 150272080) is 5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine.
What is the SMILES notation for 5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine?
The canonical SMILES for 5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine is CCCCCC(CCc1cc(N)cc(N)c1)OC(CCCCC)CCc1cc(N)cc(N)c1.
What is the InChIKey of 5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine?
The InChIKey is GDTWNLJAHZEBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O/c1-3-5-7-9-27(13-11-21-15-23(29)19-24(30)16-21)33-28(10-8-6-4-2)14-12-22-17-25(31)20-26(32)18-22/h15-20,27-28H,3-14,29-32H2,1-2H3.
What are the key properties of 5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine?
5-[3-[1-(3,5-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 5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine is sourced from PubChem (CID 150272080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).