2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide

C13H18BrNO — CID 60913283

IUPAC2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CNC(=O)C(Br)C(C)C)c1
InChIInChI=1S/C13H18BrNO/c1-9(2)12(14)13(16)15-8-11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3,(H,15,16)
InChIKeyIJVXYBVORSPPSF-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.03
Rot. Bonds4

About 2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide

2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 60913283) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide
PubChem CID60913283
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CNC(=O)C(Br)C(C)C)c1
InChIInChI=1S/C13H18BrNO/c1-9(2)12(14)13(16)15-8-11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3,(H,15,16)
InChIKeyIJVXYBVORSPPSF-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.03
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

ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923
2-amino-N-[(3-methylphenyl)methyl]butanamide
CID 60915006
N-[(3-methylphenyl)methyl]-2,2-diphenylacetamide
CID 38293786
2-amino-N-[(3-methylphenyl)methyl]pentanamide;hydrochloride
CID 119281680
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
(2R)-2-(3,5-dimethylphenoxy)-N-[(3-methylphenyl)methyl]propanamide
CID 99132130
(2S)-N-[(3-methylphenyl)methyl]-2-phenoxypropanamide
CID 38295049
(2R)-2-(4-bromophenoxy)-N-[(3-methylphenyl)methyl]propanamide
CID 33278800
4-methyl-N-[(3-methylphenyl)methyl]pentanamide
CID 134063149
1-[(3-methylphenyl)methyl]-3-(2-methylpropyl)urea
CID 47159778
(3-methylphenyl)methylurea
CID 60776531
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of 2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide (CID 60913283) is 2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide is Cc1cccc(CNC(=O)C(Br)C(C)C)c1.
What is the InChIKey of 2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is IJVXYBVORSPPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9(2)12(14)13(16)15-8-11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide?
2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 284.20 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 60913283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).