2-amino-4-ethyl-5-methylbenzene-1,3-diol

C9H13NO2 — CID 174831320

IUPAC2-amino-4-ethyl-5-methylbenzene-1,3-diol
SMILESCCc1c(C)cc(O)c(N)c1O
InChIInChI=1S/C9H13NO2/c1-3-6-5(2)4-7(11)8(10)9(6)12/h4,11-12H,3,10H2,1-2H3
InChIKeyWAWMNJJDRAIBQZ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.55
Rot. Bonds1

About 2-amino-4-ethyl-5-methylbenzene-1,3-diol

2-amino-4-ethyl-5-methylbenzene-1,3-diol (PubChem CID 174831320) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-amino-4-ethyl-5-methylbenzene-1,3-diol.

Molecular Properties

Compound Name2-amino-4-ethyl-5-methylbenzene-1,3-diol
PubChem CID174831320
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-amino-4-ethyl-5-methylbenzene-1,3-diol
SMILESCCc1c(C)cc(O)c(N)c1O
InChIInChI=1S/C9H13NO2/c1-3-6-5(2)4-7(11)8(10)9(6)12/h4,11-12H,3,10H2,1-2H3
InChIKeyWAWMNJJDRAIBQZ-UHFFFAOYSA-N
XLogP1.55
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-4-ethyl-5-methylbenzene-1,3-diol 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-amino-4-ethyl-5-methylbenzene-1,3-diol?
The IUPAC name of 2-amino-4-ethyl-5-methylbenzene-1,3-diol (CID 174831320) is 2-amino-4-ethyl-5-methylbenzene-1,3-diol.
What is the SMILES notation for 2-amino-4-ethyl-5-methylbenzene-1,3-diol?
The canonical SMILES for 2-amino-4-ethyl-5-methylbenzene-1,3-diol is CCc1c(C)cc(O)c(N)c1O.
What is the InChIKey of 2-amino-4-ethyl-5-methylbenzene-1,3-diol?
The InChIKey is WAWMNJJDRAIBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-6-5(2)4-7(11)8(10)9(6)12/h4,11-12H,3,10H2,1-2H3.
What are the key properties of 2-amino-4-ethyl-5-methylbenzene-1,3-diol?
2-amino-4-ethyl-5-methylbenzene-1,3-diol has a molecular weight of 167.21 g/mol, XLogP of 1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethyl-5-methylbenzene-1,3-diol is sourced from PubChem (CID 174831320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).