2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol

C12H14N4O — CID 10036825

IUPAC2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol
SMILESNc1ccc(NCc2ccccc2O)nc1N
InChIInChI=1S/C12H14N4O/c13-9-5-6-11(16-12(9)14)15-7-8-3-1-2-4-10(8)17/h1-6,17H,7,13H2,(H3,14,15,16)
InChIKeyMMSJWZDPFXCNJS-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.56
Rot. Bonds3

About 2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol

2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol (PubChem CID 10036825) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol
PubChem CID10036825
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol
SMILESNc1ccc(NCc2ccccc2O)nc1N
InChIInChI=1S/C12H14N4O/c13-9-5-6-11(16-12(9)14)15-7-8-3-1-2-4-10(8)17/h1-6,17H,7,13H2,(H3,14,15,16)
InChIKeyMMSJWZDPFXCNJS-UHFFFAOYSA-N
XLogP1.56
TPSA97.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol (CID 10036825) is 2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol is Nc1ccc(NCc2ccccc2O)nc1N.
What is the InChIKey of 2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol?
The InChIKey is MMSJWZDPFXCNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-9-5-6-11(16-12(9)14)15-7-8-3-1-2-4-10(8)17/h1-6,17H,7,13H2,(H3,14,15,16).
What are the key properties of 2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol?
2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol has a molecular weight of 230.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 10036825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).