1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol

C13H20ClNO2 — CID 79387897

IUPAC1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1cccc(Cl)c1CO
InChIInChI=1S/C13H20ClNO2/c1-4-15(9-13(2,3)17)12-7-5-6-11(14)10(12)8-16/h5-7,16-17H,4,8-9H2,1-3H3
InChIKeyXAEJCEYYCUGWNY-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.43
Rot. Bonds5

About 1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol

1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol (PubChem CID 79387897) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol
PubChem CID79387897
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1cccc(Cl)c1CO
InChIInChI=1S/C13H20ClNO2/c1-4-15(9-13(2,3)17)12-7-5-6-11(14)10(12)8-16/h5-7,16-17H,4,8-9H2,1-3H3
InChIKeyXAEJCEYYCUGWNY-UHFFFAOYSA-N
XLogP2.43
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol 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-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol?
The IUPAC name of 1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol (CID 79387897) is 1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol is CCN(CC(C)(C)O)c1cccc(Cl)c1CO.
What is the InChIKey of 1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol?
The InChIKey is XAEJCEYYCUGWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-4-15(9-13(2,3)17)12-7-5-6-11(14)10(12)8-16/h5-7,16-17H,4,8-9H2,1-3H3.
What are the key properties of 1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol?
1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol has a molecular weight of 257.76 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-2-methylpropan-2-ol is sourced from PubChem (CID 79387897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).