2-anilino-3-chloropropan-1-ol

C9H12ClNO — CID 42631222

IUPAC2-anilino-3-chloropropan-1-ol
SMILESOCC(CCl)Nc1ccccc1
InChIInChI=1S/C9H12ClNO/c10-6-9(7-12)11-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2
InChIKeyMGXHPDUXCOHQGX-UHFFFAOYSA-N
MW185.65 g/mol
LogP1.70
Rot. Bonds4

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

2-anilino-3-chloropropan-1-ol (PubChem CID 42631222) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 2-anilino-3-chloropropan-1-ol.

Molecular Properties

Compound Name2-anilino-3-chloropropan-1-ol
PubChem CID42631222
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name2-anilino-3-chloropropan-1-ol
SMILESOCC(CCl)Nc1ccccc1
InChIInChI=1S/C9H12ClNO/c10-6-9(7-12)11-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2
InChIKeyMGXHPDUXCOHQGX-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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Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-chloropropan-1-ol?
The IUPAC name of 2-anilino-3-chloropropan-1-ol (CID 42631222) is 2-anilino-3-chloropropan-1-ol.
What is the SMILES notation for 2-anilino-3-chloropropan-1-ol?
The canonical SMILES for 2-anilino-3-chloropropan-1-ol is OCC(CCl)Nc1ccccc1.
What is the InChIKey of 2-anilino-3-chloropropan-1-ol?
The InChIKey is MGXHPDUXCOHQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c10-6-9(7-12)11-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2.
What are the key properties of 2-anilino-3-chloropropan-1-ol?
2-anilino-3-chloropropan-1-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 2-anilino-3-chloropropan-1-ol is sourced from PubChem (CID 42631222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).