(4S)-5-amino-4-(3-bromophenyl)pentan-2-one

C11H14BrNO — CID 166707434

IUPAC(4S)-5-amino-4-(3-bromophenyl)pentan-2-one
SMILESCC(=O)C[C@H](CN)c1cccc(Br)c1
InChIInChI=1S/C11H14BrNO/c1-8(14)5-10(7-13)9-3-2-4-11(12)6-9/h2-4,6,10H,5,7,13H2,1H3/t10-/m1/s1
InChIKeyXLSSRIPOQPKNLI-SNVBAGLBSA-N
MW256.14 g/mol
LogP2.47
Rot. Bonds4

About (4S)-5-amino-4-(3-bromophenyl)pentan-2-one

(4S)-5-amino-4-(3-bromophenyl)pentan-2-one (PubChem CID 166707434) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is (4S)-5-amino-4-(3-bromophenyl)pentan-2-one.

Molecular Properties

Compound Name(4S)-5-amino-4-(3-bromophenyl)pentan-2-one
PubChem CID166707434
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name(4S)-5-amino-4-(3-bromophenyl)pentan-2-one
SMILESCC(=O)C[C@H](CN)c1cccc(Br)c1
InChIInChI=1S/C11H14BrNO/c1-8(14)5-10(7-13)9-3-2-4-11(12)6-9/h2-4,6,10H,5,7,13H2,1H3/t10-/m1/s1
InChIKeyXLSSRIPOQPKNLI-SNVBAGLBSA-N
XLogP2.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(3-bromophenyl)-3-(2-methoxyphenyl)propan-1-amine
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3-bromo-3-(3-bromophenyl)propanoic acid
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sodium 3-amino-3-(3-bromophenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-(3-bromophenyl)pentan-2-one?
The IUPAC name of (4S)-5-amino-4-(3-bromophenyl)pentan-2-one (CID 166707434) is (4S)-5-amino-4-(3-bromophenyl)pentan-2-one.
What is the SMILES notation for (4S)-5-amino-4-(3-bromophenyl)pentan-2-one?
The canonical SMILES for (4S)-5-amino-4-(3-bromophenyl)pentan-2-one is CC(=O)C[C@H](CN)c1cccc(Br)c1.
What is the InChIKey of (4S)-5-amino-4-(3-bromophenyl)pentan-2-one?
The InChIKey is XLSSRIPOQPKNLI-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-8(14)5-10(7-13)9-3-2-4-11(12)6-9/h2-4,6,10H,5,7,13H2,1H3/t10-/m1/s1.
What are the key properties of (4S)-5-amino-4-(3-bromophenyl)pentan-2-one?
(4S)-5-amino-4-(3-bromophenyl)pentan-2-one has a molecular weight of 256.14 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-(3-bromophenyl)pentan-2-one is sourced from PubChem (CID 166707434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).