N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide

C13H18BrNO2 — CID 138964694

IUPACN-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@](CO)(CBr)CCc1ccccc1
InChIInChI=1S/C13H18BrNO2/c1-11(17)15-13(9-14,10-16)8-7-12-5-3-2-4-6-12/h2-6,16H,7-10H2,1H3,(H,15,17)/t13-/m1/s1
InChIKeyWDAMDZQJYIANBS-CYBMUJFWSA-N
MW300.20 g/mol
LogP1.88
Rot. Bonds6

About N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide

N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide (PubChem CID 138964694) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide
PubChem CID138964694
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@](CO)(CBr)CCc1ccccc1
InChIInChI=1S/C13H18BrNO2/c1-11(17)15-13(9-14,10-16)8-7-12-5-3-2-4-6-12/h2-6,16H,7-10H2,1H3,(H,15,17)/t13-/m1/s1
InChIKeyWDAMDZQJYIANBS-CYBMUJFWSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
CID 143349457
N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 90219305
[2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
CID 160568930
N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide
CID 141033040
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
(3-acetamido-3-methyl-5-phenylpentyl) acetate
CID 10683940
N-(1,1,1-trifluoro-3-methoxy-5-phenylpentan-3-yl)acetamide
CID 134858827
1-bromo-3,3-dimethyl-5-phenylpentan-2-one
CID 164769527
2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid
CID 82129385
5-bromo-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 107910587
N-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]acetamide
CID 103822680

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide (CID 138964694) is N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide is CC(=O)N[C@@](CO)(CBr)CCc1ccccc1.
What is the InChIKey of N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide?
The InChIKey is WDAMDZQJYIANBS-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-11(17)15-13(9-14,10-16)8-7-12-5-3-2-4-6-12/h2-6,16H,7-10H2,1H3,(H,15,17)/t13-/m1/s1.
What are the key properties of N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide?
N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide has a molecular weight of 300.20 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 138964694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).