[(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium

C12H17ClNO+ — CID 59908335

IUPAC[(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium
SMILES[NH3+][C@H](CO)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C12H16ClNO/c13-10-4-2-9(3-5-10)12(6-1-7-12)11(14)8-15/h2-5,11,15H,1,6-8,14H2/p+1/t11-/m1/s1
InChIKeyHKYWJQUMRFRDHA-LLVKDONJSA-O
MW226.73 g/mol
LogP1.36
Rot. Bonds3

About [(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium

[(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium (PubChem CID 59908335) has the molecular formula C12H17ClNO+ and a molecular weight of 226.73 g/mol. Its IUPAC name is [(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium
PubChem CID59908335
Molecular FormulaC12H17ClNO+
Molecular Weight226.73 g/mol
Exact Mass226.10
IUPAC Name[(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium
SMILES[NH3+][C@H](CO)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C12H16ClNO/c13-10-4-2-9(3-5-10)12(6-1-7-12)11(14)8-15/h2-5,11,15H,1,6-8,14H2/p+1/t11-/m1/s1
InChIKeyHKYWJQUMRFRDHA-LLVKDONJSA-O
XLogP1.36
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium?
The IUPAC name of [(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium (CID 59908335) is [(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium.
What is the SMILES notation for [(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium?
The canonical SMILES for [(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium is [NH3+][C@H](CO)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of [(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium?
The InChIKey is HKYWJQUMRFRDHA-LLVKDONJSA-O. The full InChI is InChI=1S/C12H16ClNO/c13-10-4-2-9(3-5-10)12(6-1-7-12)11(14)8-15/h2-5,11,15H,1,6-8,14H2/p+1/t11-/m1/s1.
What are the key properties of [(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium?
[(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium has a molecular weight of 226.73 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium is sourced from PubChem (CID 59908335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).