(2S)-2-bromo-N-(2-phenylethyl)butanamide

C12H16BrNO — CID 51659927

IUPAC(2S)-2-bromo-N-(2-phenylethyl)butanamide
SMILESCC[C@H](Br)C(=O)NCCc1ccccc1
InChIInChI=1S/C12H16BrNO/c1-2-11(13)12(15)14-9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyQTNRUXYLOPXKOU-NSHDSACASA-N
MW270.17 g/mol
LogP2.52
Rot. Bonds5

About (2S)-2-bromo-N-(2-phenylethyl)butanamide

(2S)-2-bromo-N-(2-phenylethyl)butanamide (PubChem CID 51659927) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is (2S)-2-bromo-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(2-phenylethyl)butanamide
PubChem CID51659927
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name(2S)-2-bromo-N-(2-phenylethyl)butanamide
SMILESCC[C@H](Br)C(=O)NCCc1ccccc1
InChIInChI=1S/C12H16BrNO/c1-2-11(13)12(15)14-9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyQTNRUXYLOPXKOU-NSHDSACASA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-N-[2-(4-chlorophenyl)ethyl]butanamide
CID 92864169
2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide
CID 62855844
(2R)-2-bromo-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 51660002
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
2-bromo-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 106260338
2-cyano-N-(2-phenylethyl)butanamide
CID 55207760
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2S)-2-amino-3-methyl-N-(2-phenylethyl)pentanamide;hydrochloride
CID 67640844
(2S)-2-hydroxy-2-phenyl-N-(2-phenylethyl)acetamide
CID 26793852
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
N-(2-phenylethyl)-2-pyrrol-1-ylpropanamide
CID 17086628
(2S)-2-acetamido-N-(2-phenylethyl)propanamide
CID 51647688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(2-phenylethyl)butanamide?
The IUPAC name of (2S)-2-bromo-N-(2-phenylethyl)butanamide (CID 51659927) is (2S)-2-bromo-N-(2-phenylethyl)butanamide.
What is the SMILES notation for (2S)-2-bromo-N-(2-phenylethyl)butanamide?
The canonical SMILES for (2S)-2-bromo-N-(2-phenylethyl)butanamide is CC[C@H](Br)C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-2-bromo-N-(2-phenylethyl)butanamide?
The InChIKey is QTNRUXYLOPXKOU-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BrNO/c1-2-11(13)12(15)14-9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-bromo-N-(2-phenylethyl)butanamide?
(2S)-2-bromo-N-(2-phenylethyl)butanamide has a molecular weight of 270.17 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 51659927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).