3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide

C12H16BrNO — CID 82109130

IUPAC3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide
SMILESCc1ccc(C)c(CNC(=O)CCBr)c1
InChIInChI=1S/C12H16BrNO/c1-9-3-4-10(2)11(7-9)8-14-12(15)5-6-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyMIKKRQRKLFVPSA-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.70
Rot. Bonds4

About 3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide

3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide (PubChem CID 82109130) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide
PubChem CID82109130
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide
SMILESCc1ccc(C)c(CNC(=O)CCBr)c1
InChIInChI=1S/C12H16BrNO/c1-9-3-4-10(2)11(7-9)8-14-12(15)5-6-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyMIKKRQRKLFVPSA-UHFFFAOYSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.70
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

(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
N-[(2,5-dimethylphenyl)methyl]acetamide
CID 759326
N-[(2,5-dimethylphenyl)methyl]-3-(2-methyl-6-oxo-1-pyridinyl)propanamide
CID 74248825
1-amino-3-[(2,5-dimethylphenyl)methyl]urea
CID 115192596
4-amino-N-[(2,5-dimethylphenyl)methyl]-3-methylbutanamide
CID 115156350
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
CID 110774794
N-(1-bromo-2-methylpropan-2-yl)-2-(2,5-dimethylphenyl)acetamide
CID 114308151
2-[(2,5-dimethylphenyl)methylamino]ethylurea
CID 83111203
N-(2-bromoprop-2-enyl)-2-(2,5-dimethylphenyl)acetamide
CID 115609084
N-[(2,5-dimethylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110779654
4-amino-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115155319
1-(2,5-dimethylphenyl)-N-methylmethanamine;ethane
CID 142925583

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide?
The IUPAC name of 3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide (CID 82109130) is 3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide.
What is the SMILES notation for 3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide?
The canonical SMILES for 3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide is Cc1ccc(C)c(CNC(=O)CCBr)c1.
What is the InChIKey of 3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide?
The InChIKey is MIKKRQRKLFVPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9-3-4-10(2)11(7-9)8-14-12(15)5-6-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide?
3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide has a molecular weight of 270.17 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide is sourced from PubChem (CID 82109130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).