1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol

C12H14ClN3O — CID 168637573

IUPAC1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(-c2cnc[nH]2)c1
InChIInChI=1S/C12H14ClN3O/c13-5-11(17)6-15-10-3-1-2-9(4-10)12-7-14-8-16-12/h1-4,7-8,11,15,17H,5-6H2,(H,14,16)
InChIKeyOVGONGNZIDABFW-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.09
Rot. Bonds5

About 1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol

1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol (PubChem CID 168637573) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol
PubChem CID168637573
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(-c2cnc[nH]2)c1
InChIInChI=1S/C12H14ClN3O/c13-5-11(17)6-15-10-3-1-2-9(4-10)12-7-14-8-16-12/h1-4,7-8,11,15,17H,5-6H2,(H,14,16)
InChIKeyOVGONGNZIDABFW-UHFFFAOYSA-N
XLogP2.09
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-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

Related Compounds

3-(1H-imidazol-5-yl)-N-[(4-phenylphenyl)methyl]aniline
CID 6482257
1-chloro-3-[3-(4-chlorophenyl)anilino]propan-2-ol
CID 168637298
1-chloro-3-[3-(4,5-dimethyl-1H-imidazol-2-yl)anilino]propan-2-ol
CID 168639667
N-[3-(1H-imidazol-5-yl)phenyl]-3,3-dimethylbutanamide
CID 110668596
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
1-chloro-3-[3-(hydroxymethyl)anilino]propan-2-ol
CID 168636282
1-chloro-3-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]propan-2-ol
CID 168638572
1-chloro-3-[3-(6-iodoimidazo[1,2-a]pyridin-2-yl)anilino]propan-2-ol
CID 168640406
1-ethyl-N-[3-(1H-imidazol-5-yl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 131926620
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol
CID 171862787

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol (CID 168637573) is 1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol is OC(CCl)CNc1cccc(-c2cnc[nH]2)c1.
What is the InChIKey of 1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol?
The InChIKey is OVGONGNZIDABFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-5-11(17)6-15-10-3-1-2-9(4-10)12-7-14-8-16-12/h1-4,7-8,11,15,17H,5-6H2,(H,14,16).
What are the key properties of 1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol?
1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol has a molecular weight of 251.72 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol is sourced from PubChem (CID 168637573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).