[(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride

C9H13Cl2NO — CID 134964883

IUPAC[(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride
SMILES[Cl-].[NH3+]C[C@@](O)(CCl)c1ccccc1
InChIInChI=1S/C9H12ClNO.ClH/c10-6-9(12,7-11)8-4-2-1-3-5-8;/h1-5,12H,6-7,11H2;1H/t9-;/m0./s1
InChIKeyIKYNKPWENCGHFI-FVGYRXGTSA-N
MW222.12 g/mol
LogP-2.64
Rot. Bonds3

About [(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride

[(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride (PubChem CID 134964883) has the molecular formula C9H13Cl2NO and a molecular weight of 222.12 g/mol. Its IUPAC name is [(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride.

Molecular Properties

Compound Name[(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride
PubChem CID134964883
Molecular FormulaC9H13Cl2NO
Molecular Weight222.12 g/mol
Exact Mass221.04
IUPAC Name[(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride
SMILES[Cl-].[NH3+]C[C@@](O)(CCl)c1ccccc1
InChIInChI=1S/C9H12ClNO.ClH/c10-6-9(12,7-11)8-4-2-1-3-5-8;/h1-5,12H,6-7,11H2;1H/t9-;/m0./s1
InChIKeyIKYNKPWENCGHFI-FVGYRXGTSA-N
XLogP-2.64
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 [(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride?
The IUPAC name of [(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride (CID 134964883) is [(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride.
What is the SMILES notation for [(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride?
The canonical SMILES for [(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride is [Cl-].[NH3+]C[C@@](O)(CCl)c1ccccc1.
What is the InChIKey of [(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride?
The InChIKey is IKYNKPWENCGHFI-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H12ClNO.ClH/c10-6-9(12,7-11)8-4-2-1-3-5-8;/h1-5,12H,6-7,11H2;1H/t9-;/m0./s1.
What are the key properties of [(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride?
[(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride has a molecular weight of 222.12 g/mol, XLogP of -2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-chloro-2-hydroxy-2-phenylpropyl]azanium chloride is sourced from PubChem (CID 134964883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).