4-(bromomethyl)-N-pentan-2-ylbenzamide

C13H18BrNO — CID 102850779

IUPAC4-(bromomethyl)-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO/c1-3-4-10(2)15-13(16)12-7-5-11(9-14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyFRYSQXGJYFAPGA-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.50
Rot. Bonds5

About 4-(bromomethyl)-N-pentan-2-ylbenzamide

4-(bromomethyl)-N-pentan-2-ylbenzamide (PubChem CID 102850779) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-(bromomethyl)-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-pentan-2-ylbenzamide
PubChem CID102850779
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name4-(bromomethyl)-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO/c1-3-4-10(2)15-13(16)12-7-5-11(9-14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyFRYSQXGJYFAPGA-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-N-pentan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-N-octan-2-ylbenzamide
CID 102851160
4-(bromomethyl)-N-(4-methoxybutan-2-yl)benzamide
CID 102851748
4-acetamido-N-pentan-2-ylbenzamide
CID 2885822
4-(bromomethyl)-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 102851452
4-(2-methylpropanoylamino)-N-[(2S)-pentan-2-yl]benzamide
CID 977274
4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide
CID 102851731
4-(2-methylpropanoylamino)-N-[(2R)-pentan-2-yl]benzamide
CID 977275
4-(bromomethyl)-N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 113241873
4-(butanoylamino)-N-[(2R)-pentan-2-yl]benzamide
CID 7318150
4-(aminomethyl)-N-heptan-2-ylbenzamide
CID 43575776
4-(bromomethyl)-N-[1-(4-bromophenyl)ethyl]benzamide
CID 102850891
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-pentan-2-ylbenzamide?
The IUPAC name of 4-(bromomethyl)-N-pentan-2-ylbenzamide (CID 102850779) is 4-(bromomethyl)-N-pentan-2-ylbenzamide.
What is the SMILES notation for 4-(bromomethyl)-N-pentan-2-ylbenzamide?
The canonical SMILES for 4-(bromomethyl)-N-pentan-2-ylbenzamide is CCCC(C)NC(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-pentan-2-ylbenzamide?
The InChIKey is FRYSQXGJYFAPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-3-4-10(2)15-13(16)12-7-5-11(9-14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 4-(bromomethyl)-N-pentan-2-ylbenzamide?
4-(bromomethyl)-N-pentan-2-ylbenzamide has a molecular weight of 284.20 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-pentan-2-ylbenzamide is sourced from PubChem (CID 102850779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).