4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine

C22H31N7O3 — CID 162070058

IUPAC4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine
SMILESCNc1nc(OC)ccc1N.Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1
InChIInChI=1S/C15H20N4O2.C7H11N3O/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19;1-9-7-5(8)3-4-6(10-7)11-2/h2-5,8-9H,1,6-7,16-19H2;3-4H,8H2,1-2H3,(H,9,10)
InChIKeyZAYPYAQXRTUCTH-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.58
Rot. Bonds8

About 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine

4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine (PubChem CID 162070058) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine.

Molecular Properties

Compound Name4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine
PubChem CID162070058
Molecular FormulaC22H31N7O3
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC Name4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine
SMILESCNc1nc(OC)ccc1N.Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1
InChIInChI=1S/C15H20N4O2.C7H11N3O/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19;1-9-7-5(8)3-4-6(10-7)11-2/h2-5,8-9H,1,6-7,16-19H2;3-4H,8H2,1-2H3,(H,9,10)
InChIKeyZAYPYAQXRTUCTH-UHFFFAOYSA-N
XLogP2.58
TPSA182.71 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine?
The IUPAC name of 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine (CID 162070058) is 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine.
What is the SMILES notation for 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine?
The canonical SMILES for 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine is CNc1nc(OC)ccc1N.Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1.
What is the InChIKey of 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine?
The InChIKey is ZAYPYAQXRTUCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.C7H11N3O/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19;1-9-7-5(8)3-4-6(10-7)11-2/h2-5,8-9H,1,6-7,16-19H2;3-4H,8H2,1-2H3,(H,9,10).
What are the key properties of 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine?
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine has a molecular weight of 441.54 g/mol, XLogP of 2.58, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;6-methoxy-2-N-methylpyridine-2,3-diamine is sourced from PubChem (CID 162070058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).