4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine

C30H40N8O4 — CID 159131226

IUPAC4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
SMILESNc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1.Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1
InChIInChI=1S/2C15H20N4O2/c2*16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19/h2*2-5,8-9H,1,6-7,16-19H2
InChIKeyKGXOMSQCGIURID-UHFFFAOYSA-N
MW576.70 g/mol
LogP3.73
Rot. Bonds12

About 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine

4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine (PubChem CID 159131226) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
PubChem CID159131226
Molecular FormulaC30H40N8O4
Molecular Weight576.70 g/mol
Exact Mass576.32
IUPAC Name4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
SMILESNc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1.Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1
InChIInChI=1S/2C15H20N4O2/c2*16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19/h2*2-5,8-9H,1,6-7,16-19H2
InChIKeyKGXOMSQCGIURID-UHFFFAOYSA-N
XLogP3.73
TPSA245.08 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 53.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-propoxybenzene-1,3-diamine
CID 69462115
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol
CID 70265789
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine
CID 20551659
2-(2,4-diaminophenoxy)ethanesulfonic acid
CID 88685601
2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine
CID 57055937
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine
CID 162070058
4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine
CID 173277249
4-[6-[(4-phenylphenyl)methoxy]hexoxy]benzene-1,3-diamine
CID 100979538
4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid
CID 158743620

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine?
The IUPAC name of 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine (CID 159131226) is 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine is Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1.Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1.
What is the InChIKey of 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine?
The InChIKey is KGXOMSQCGIURID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H20N4O2/c2*16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19/h2*2-5,8-9H,1,6-7,16-19H2.
What are the key properties of 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine?
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine has a molecular weight of 576.70 g/mol, XLogP of 3.73, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine is sourced from PubChem (CID 159131226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).