(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride

C15H21Cl2NO2 — CID 71769651

IUPAC(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride
SMILESCl.O=C1CCCC[C@]1(NCCCO)c1ccccc1Cl
InChIInChI=1S/C15H20ClNO2.ClH/c16-13-7-2-1-6-12(13)15(17-10-5-11-18)9-4-3-8-14(15)19;/h1-2,6-7,17-18H,3-5,8-11H2;1H/t15-;/m0./s1
InChIKeyDPQUVQIFWMBJBS-RSAXXLAASA-N
MW318.24 g/mol
LogP3.07
Rot. Bonds5

About (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride

(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride (PubChem CID 71769651) has the molecular formula C15H21Cl2NO2 and a molecular weight of 318.24 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride
PubChem CID71769651
Molecular FormulaC15H21Cl2NO2
Molecular Weight318.24 g/mol
Exact Mass317.09
IUPAC Name(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride
SMILESCl.O=C1CCCC[C@]1(NCCCO)c1ccccc1Cl
InChIInChI=1S/C15H20ClNO2.ClH/c16-13-7-2-1-6-12(13)15(17-10-5-11-18)9-4-3-8-14(15)19;/h1-2,6-7,17-18H,3-5,8-11H2;1H/t15-;/m0./s1
InChIKeyDPQUVQIFWMBJBS-RSAXXLAASA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride?
The IUPAC name of (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride (CID 71769651) is (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride is Cl.O=C1CCCC[C@]1(NCCCO)c1ccccc1Cl.
What is the InChIKey of (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride?
The InChIKey is DPQUVQIFWMBJBS-RSAXXLAASA-N. The full InChI is InChI=1S/C15H20ClNO2.ClH/c16-13-7-2-1-6-12(13)15(17-10-5-11-18)9-4-3-8-14(15)19;/h1-2,6-7,17-18H,3-5,8-11H2;1H/t15-;/m0./s1.
What are the key properties of (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride?
(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride has a molecular weight of 318.24 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 71769651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).