3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide

C14H20BrNO2 — CID 104852638

IUPAC3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
SMILESCCC(CC)(CO)NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-4-14(5-2,9-17)16-13(18)11-6-10(3)7-12(15)8-11/h6-8,17H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyRIRYSESQVYOUAT-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.04
Rot. Bonds5

About 3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide

3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide (PubChem CID 104852638) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
PubChem CID104852638
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
SMILESCCC(CC)(CO)NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-4-14(5-2,9-17)16-13(18)11-6-10(3)7-12(15)8-11/h6-8,17H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyRIRYSESQVYOUAT-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide 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

3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630033
3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide
CID 104629940
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide
CID 104629967
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide
CID 114008312
methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate
CID 104852229
N-(1-hydroxy-2-methylbutan-2-yl)-3,5-dimethylbenzamide
CID 64558339
4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 81295658
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide
CID 10768267
3-bromo-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 104851794
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
3-bromo-N-[2-(tert-butylamino)-2-oxoethyl]-5-methylbenzamide
CID 113460816

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide (CID 104852638) is 3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide is CCC(CC)(CO)NC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide?
The InChIKey is RIRYSESQVYOUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-14(5-2,9-17)16-13(18)11-6-10(3)7-12(15)8-11/h6-8,17H,4-5,9H2,1-3H3,(H,16,18).
What are the key properties of 3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide?
3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide has a molecular weight of 314.22 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide is sourced from PubChem (CID 104852638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).