4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine

C24H38N4O — CID 150262109

IUPAC4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine
SMILESCCCC(CCc1ccc(N)cc1N)OC(CCC)CCc1ccc(N)cc1N
InChIInChI=1S/C24H38N4O/c1-3-5-21(13-9-17-7-11-19(25)15-23(17)27)29-22(6-4-2)14-10-18-8-12-20(26)16-24(18)28/h7-8,11-12,15-16,21-22H,3-6,9-10,13-14,25-28H2,1-2H3
InChIKeyGBTQULDXOFMQME-UHFFFAOYSA-N
MW398.60 g/mol
LogP4.93
Rot. Bonds12

About 4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine

4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine (PubChem CID 150262109) has the molecular formula C24H38N4O and a molecular weight of 398.60 g/mol. Its IUPAC name is 4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine
PubChem CID150262109
Molecular FormulaC24H38N4O
Molecular Weight398.60 g/mol
Exact Mass398.30
IUPAC Name4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine
SMILESCCCC(CCc1ccc(N)cc1N)OC(CCC)CCc1ccc(N)cc1N
InChIInChI=1S/C24H38N4O/c1-3-5-21(13-9-17-7-11-19(25)15-23(17)27)29-22(6-4-2)14-10-18-8-12-20(26)16-24(18)28/h7-8,11-12,15-16,21-22H,3-6,9-10,13-14,25-28H2,1-2H3
InChIKeyGBTQULDXOFMQME-UHFFFAOYSA-N
XLogP4.93
TPSA113.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine?
The IUPAC name of 4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine (CID 150262109) is 4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine.
What is the SMILES notation for 4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine?
The canonical SMILES for 4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine is CCCC(CCc1ccc(N)cc1N)OC(CCC)CCc1ccc(N)cc1N.
What is the InChIKey of 4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine?
The InChIKey is GBTQULDXOFMQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O/c1-3-5-21(13-9-17-7-11-19(25)15-23(17)27)29-22(6-4-2)14-10-18-8-12-20(26)16-24(18)28/h7-8,11-12,15-16,21-22H,3-6,9-10,13-14,25-28H2,1-2H3.
What are the key properties of 4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine?
4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine has a molecular weight of 398.60 g/mol, XLogP of 4.93, 12 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)hexan-3-yloxy]hexyl]benzene-1,3-diamine is sourced from PubChem (CID 150262109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).