(3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride

C9H13Cl2NO — CID 46738188

IUPAC(3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCO)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO.ClH/c10-8-3-1-7(2-4-8)9(11)5-6-12;/h1-4,9,12H,5-6,11H2;1H/t9-;/m0./s1
InChIKeyZBKLHKDMNIOCIO-FVGYRXGTSA-N
MW222.11 g/mol
LogP2.14
Rot. Bonds3

About (3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride

(3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride (PubChem CID 46738188) has the molecular formula C9H13Cl2NO and a molecular weight of 222.11 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride
PubChem CID46738188
Molecular FormulaC9H13Cl2NO
Molecular Weight222.11 g/mol
Exact Mass221.04
IUPAC Name(3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCO)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO.ClH/c10-8-3-1-7(2-4-8)9(11)5-6-12;/h1-4,9,12H,5-6,11H2;1H/t9-;/m0./s1
InChIKeyZBKLHKDMNIOCIO-FVGYRXGTSA-N
XLogP2.14
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride (CID 46738188) is (3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride is Cl.N[C@@H](CCO)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride?
The InChIKey is ZBKLHKDMNIOCIO-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H12ClNO.ClH/c10-8-3-1-7(2-4-8)9(11)5-6-12;/h1-4,9,12H,5-6,11H2;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride has a molecular weight of 222.11 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 46738188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).