2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide

C11H14BrNO — CID 81374930

IUPAC2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
SMILESCc1ccccc1[C@H](C)NC(=O)CBr
InChIInChI=1S/C11H14BrNO/c1-8-5-3-4-6-10(8)9(2)13-11(14)7-12/h3-6,9H,7H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyMNEAIPMACODSJQ-VIFPVBQESA-N
MW256.14 g/mol
LogP2.57
Rot. Bonds3

About 2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide

2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide (PubChem CID 81374930) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
PubChem CID81374930
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
SMILESCc1ccccc1[C@H](C)NC(=O)CBr
InChIInChI=1S/C11H14BrNO/c1-8-5-3-4-6-10(8)9(2)13-11(14)7-12/h3-6,9H,7H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyMNEAIPMACODSJQ-VIFPVBQESA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.57
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

N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide
CID 18071549
3-amino-N-[(1S)-1-(2-methylphenyl)ethyl]propanamide
CID 81380300
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
4-amino-3-methyl-N-[1-(2-methylphenyl)ethyl]butanamide
CID 81087139
5-hydroxy-N-[(1R)-1-(2-methylphenyl)ethyl]pentanamide
CID 81380310
2-(2-fluorophenyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 18082306
N-[(1S)-1-(2-methylphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103940560
2-[2-(aminomethyl)phenyl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 81312311
N-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]benzamide
CID 42910539
N-[(1R)-1-(2-methylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 81379898
2-[methyl-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 43442483
3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid
CID 81373369

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide (CID 81374930) is 2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide is Cc1ccccc1[C@H](C)NC(=O)CBr.
What is the InChIKey of 2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide?
The InChIKey is MNEAIPMACODSJQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14BrNO/c1-8-5-3-4-6-10(8)9(2)13-11(14)7-12/h3-6,9H,7H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of 2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide?
2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide has a molecular weight of 256.14 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 81374930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).