4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide

C15H22BrNO2 — CID 102851517

IUPAC4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCO)C(=O)c1ccc(CBr)cc1
InChIInChI=1S/C15H22BrNO2/c1-3-14(4-2)17(9-10-18)15(19)13-7-5-12(11-16)6-8-13/h5-8,14,18H,3-4,9-11H2,1-2H3
InChIKeyPVUPYMUVGSYEKY-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.20
Rot. Bonds7

About 4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide

4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide (PubChem CID 102851517) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
PubChem CID102851517
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCO)C(=O)c1ccc(CBr)cc1
InChIInChI=1S/C15H22BrNO2/c1-3-14(4-2)17(9-10-18)15(19)13-7-5-12(11-16)6-8-13/h5-8,14,18H,3-4,9-11H2,1-2H3
InChIKeyPVUPYMUVGSYEKY-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-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

N-(2-hydroxyethyl)-4-(methylamino)-N-pentan-3-ylbenzamide
CID 62175742
4-(bromomethyl)-N-methyl-N-pentan-3-ylbenzamide
CID 102851011
3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 107728479
N-(2-hydroxyethyl)-3,4-dimethyl-N-pentan-3-ylbenzamide
CID 54993744
N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide
CID 80671837
3-amino-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 54995378
4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 102852055
3-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylthiophene-2-carboxamide
CID 63797282
5-hydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylpyridine-3-carboxamide
CID 63850846
N-(2-hydroxyethyl)-N-pentan-3-yl-3-propoxybenzamide
CID 62920536
N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide
CID 80670865
4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide
CID 102851012

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
The IUPAC name of 4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide (CID 102851517) is 4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
The canonical SMILES for 4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide is CCC(CC)N(CCO)C(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
The InChIKey is PVUPYMUVGSYEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-3-14(4-2)17(9-10-18)15(19)13-7-5-12(11-16)6-8-13/h5-8,14,18H,3-4,9-11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide has a molecular weight of 328.25 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide is sourced from PubChem (CID 102851517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).