[1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol

C13H16N2O — CID 68786620

IUPAC[1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol
SMILESNc1cccc(C2=CC=CCC2(N)CO)c1
InChIInChI=1S/C13H16N2O/c14-11-5-3-4-10(8-11)12-6-1-2-7-13(12,15)9-16/h1-6,8,16H,7,9,14-15H2
InChIKeyVBNDOSDDMCWXPT-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.30
Rot. Bonds2

About [1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol

[1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol (PubChem CID 68786620) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is [1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol.

Molecular Properties

Compound Name[1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol
PubChem CID68786620
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name[1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol
SMILESNc1cccc(C2=CC=CCC2(N)CO)c1
InChIInChI=1S/C13H16N2O/c14-11-5-3-4-10(8-11)12-6-1-2-7-13(12,15)9-16/h1-6,8,16H,7,9,14-15H2
InChIKeyVBNDOSDDMCWXPT-UHFFFAOYSA-N
XLogP1.30
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol 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 [1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol?
The IUPAC name of [1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol (CID 68786620) is [1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol.
What is the SMILES notation for [1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol?
The canonical SMILES for [1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol is Nc1cccc(C2=CC=CCC2(N)CO)c1.
What is the InChIKey of [1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol?
The InChIKey is VBNDOSDDMCWXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c14-11-5-3-4-10(8-11)12-6-1-2-7-13(12,15)9-16/h1-6,8,16H,7,9,14-15H2.
What are the key properties of [1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol?
[1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol has a molecular weight of 216.28 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(3-aminophenyl)cyclohexa-2,4-dien-1-yl]methanol is sourced from PubChem (CID 68786620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).