1-anilino-3-chloropropan-2-ol

C9H12ClNO — CID 3640254

IUPAC1-anilino-3-chloropropan-2-ol
SMILESOC(CCl)CNc1ccccc1
InChIInChI=1S/C9H12ClNO/c10-6-9(12)7-11-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2
InChIKeyXRMROANJXRJLPD-UHFFFAOYSA-N
MW185.65 g/mol
LogP1.70
Rot. Bonds4

About 1-anilino-3-chloropropan-2-ol

1-anilino-3-chloropropan-2-ol (PubChem CID 3640254) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 1-anilino-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-anilino-3-chloropropan-2-ol
PubChem CID3640254
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name1-anilino-3-chloropropan-2-ol
SMILESOC(CCl)CNc1ccccc1
InChIInChI=1S/C9H12ClNO/c10-6-9(12)7-11-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2
InChIKeyXRMROANJXRJLPD-UHFFFAOYSA-N
XLogP1.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[4-(4-phenylphenyl)anilino]propan-2-ol
CID 168636829
1-chloro-3-(3-phenoxyanilino)propan-2-ol
CID 168636658
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzamide
CID 168636757
1-chloro-3-[3-(hydroxymethyl)anilino]propan-2-ol
CID 168636282
1-amino-2-anilinoethanol
CID 54286676
1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol
CID 168636588
1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
CID 168640793
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
5-anilino-4-hydroxypentanenitrile
CID 174778334

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-chloropropan-2-ol?
The IUPAC name of 1-anilino-3-chloropropan-2-ol (CID 3640254) is 1-anilino-3-chloropropan-2-ol.
What is the SMILES notation for 1-anilino-3-chloropropan-2-ol?
The canonical SMILES for 1-anilino-3-chloropropan-2-ol is OC(CCl)CNc1ccccc1.
What is the InChIKey of 1-anilino-3-chloropropan-2-ol?
The InChIKey is XRMROANJXRJLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c10-6-9(12)7-11-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2.
What are the key properties of 1-anilino-3-chloropropan-2-ol?
1-anilino-3-chloropropan-2-ol has a molecular weight of 185.65 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-chloropropan-2-ol is sourced from PubChem (CID 3640254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).