1-anilino-1-chloropropan-1-ol;hydrochloride

C9H13Cl2NO — CID 141024057

IUPAC1-anilino-1-chloropropan-1-ol;hydrochloride
SMILESCCC(O)(Cl)Nc1ccccc1.Cl
InChIInChI=1S/C9H12ClNO.ClH/c1-2-9(10,12)11-8-6-4-3-5-7-8;/h3-7,11-12H,2H2,1H3;1H
InChIKeyKNNIRRKWGRZGCJ-UHFFFAOYSA-N
MW222.12 g/mol
LogP2.82
Rot. Bonds3

About 1-anilino-1-chloropropan-1-ol;hydrochloride

1-anilino-1-chloropropan-1-ol;hydrochloride (PubChem CID 141024057) has the molecular formula C9H13Cl2NO and a molecular weight of 222.12 g/mol. Its IUPAC name is 1-anilino-1-chloropropan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-anilino-1-chloropropan-1-ol;hydrochloride
PubChem CID141024057
Molecular FormulaC9H13Cl2NO
Molecular Weight222.12 g/mol
Exact Mass221.04
IUPAC Name1-anilino-1-chloropropan-1-ol;hydrochloride
SMILESCCC(O)(Cl)Nc1ccccc1.Cl
InChIInChI=1S/C9H12ClNO.ClH/c1-2-9(10,12)11-8-6-4-3-5-7-8;/h3-7,11-12H,2H2,1H3;1H
InChIKeyKNNIRRKWGRZGCJ-UHFFFAOYSA-N
XLogP2.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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3-anilino-1-[dimethoxy(methyl)silyl]pentan-3-ol
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2-anilino-2-methylpentan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1-anilino-1-chloropropan-1-ol;hydrochloride?
The IUPAC name of 1-anilino-1-chloropropan-1-ol;hydrochloride (CID 141024057) is 1-anilino-1-chloropropan-1-ol;hydrochloride.
What is the SMILES notation for 1-anilino-1-chloropropan-1-ol;hydrochloride?
The canonical SMILES for 1-anilino-1-chloropropan-1-ol;hydrochloride is CCC(O)(Cl)Nc1ccccc1.Cl.
What is the InChIKey of 1-anilino-1-chloropropan-1-ol;hydrochloride?
The InChIKey is KNNIRRKWGRZGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO.ClH/c1-2-9(10,12)11-8-6-4-3-5-7-8;/h3-7,11-12H,2H2,1H3;1H.
What are the key properties of 1-anilino-1-chloropropan-1-ol;hydrochloride?
1-anilino-1-chloropropan-1-ol;hydrochloride has a molecular weight of 222.12 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-1-chloropropan-1-ol;hydrochloride is sourced from PubChem (CID 141024057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).