2-[(2,5-diaminophenyl)methylamino]butan-1-ol

C11H19N3O — CID 22662408

IUPAC2-[(2,5-diaminophenyl)methylamino]butan-1-ol
SMILESCCC(CO)NCc1cc(N)ccc1N
InChIInChI=1S/C11H19N3O/c1-2-10(7-15)14-6-8-5-9(12)3-4-11(8)13/h3-5,10,14-15H,2,6-7,12-13H2,1H3
InChIKeyGFXPYMYILYEVSI-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.71
Rot. Bonds5

About 2-[(2,5-diaminophenyl)methylamino]butan-1-ol

2-[(2,5-diaminophenyl)methylamino]butan-1-ol (PubChem CID 22662408) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[(2,5-diaminophenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[(2,5-diaminophenyl)methylamino]butan-1-ol
PubChem CID22662408
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name2-[(2,5-diaminophenyl)methylamino]butan-1-ol
SMILESCCC(CO)NCc1cc(N)ccc1N
InChIInChI=1S/C11H19N3O/c1-2-10(7-15)14-6-8-5-9(12)3-4-11(8)13/h3-5,10,14-15H,2,6-7,12-13H2,1H3
InChIKeyGFXPYMYILYEVSI-UHFFFAOYSA-N
XLogP0.71
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-diaminophenyl)methylamino]butan-1-ol?
The IUPAC name of 2-[(2,5-diaminophenyl)methylamino]butan-1-ol (CID 22662408) is 2-[(2,5-diaminophenyl)methylamino]butan-1-ol.
What is the SMILES notation for 2-[(2,5-diaminophenyl)methylamino]butan-1-ol?
The canonical SMILES for 2-[(2,5-diaminophenyl)methylamino]butan-1-ol is CCC(CO)NCc1cc(N)ccc1N.
What is the InChIKey of 2-[(2,5-diaminophenyl)methylamino]butan-1-ol?
The InChIKey is GFXPYMYILYEVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-2-10(7-15)14-6-8-5-9(12)3-4-11(8)13/h3-5,10,14-15H,2,6-7,12-13H2,1H3.
What are the key properties of 2-[(2,5-diaminophenyl)methylamino]butan-1-ol?
2-[(2,5-diaminophenyl)methylamino]butan-1-ol has a molecular weight of 209.29 g/mol, XLogP of 0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-diaminophenyl)methylamino]butan-1-ol is sourced from PubChem (CID 22662408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).