1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol

C16H19ClN2O — CID 168638130

IUPAC1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol
SMILESOC(CCl)CNc1ccc(CCc2ccncc2)cc1
InChIInChI=1S/C16H19ClN2O/c17-11-16(20)12-19-15-5-3-13(4-6-15)1-2-14-7-9-18-10-8-14/h3-10,16,19-20H,1-2,11-12H2
InChIKeyWFHZCJNOTWBUNU-UHFFFAOYSA-N
MW290.79 g/mol
LogP2.88
Rot. Bonds7

About 1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol

1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol (PubChem CID 168638130) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol
PubChem CID168638130
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol
SMILESOC(CCl)CNc1ccc(CCc2ccncc2)cc1
InChIInChI=1S/C16H19ClN2O/c17-11-16(20)12-19-15-5-3-13(4-6-15)1-2-14-7-9-18-10-8-14/h3-10,16,19-20H,1-2,11-12H2
InChIKeyWFHZCJNOTWBUNU-UHFFFAOYSA-N
XLogP2.88
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[4-(2-pyridin-4-ylethyl)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

1-chloro-3-(4-heptylanilino)propan-2-ol
CID 168640950
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
1-chloro-3-[4-(4-phenylphenyl)anilino]propan-2-ol
CID 168636829
4-methyl-1-(pyridin-4-ylamino)pentan-2-ol
CID 107153295
2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione
CID 168638063
4-(2-pyridin-4-ylethyl)pyridine;hydrochloride
CID 18530302
4-(2-pyridin-4-ylethyl)pyridine;dihydrochloride
CID 131859960
1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol
CID 168636994
(2S)-3-(4-butylanilino)propane-1,2-diol
CID 61149579
1-chloro-3-[4-(2-hydroxyethoxy)anilino]propan-2-ol
CID 168638340
3-chloro-2-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 62727761
4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile
CID 167991088

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol (CID 168638130) is 1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol is OC(CCl)CNc1ccc(CCc2ccncc2)cc1.
What is the InChIKey of 1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol?
The InChIKey is WFHZCJNOTWBUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c17-11-16(20)12-19-15-5-3-13(4-6-15)1-2-14-7-9-18-10-8-14/h3-10,16,19-20H,1-2,11-12H2.
What are the key properties of 1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol?
1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol has a molecular weight of 290.79 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol is sourced from PubChem (CID 168638130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).