3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide

C12H16BrNO4 — CID 114008477

IUPAC3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H16BrNO4/c1-8-9(3-2-4-10(8)13)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7H2,1H3,(H,14,18)
InChIKeyGZWALFBVBLUWPQ-UHFFFAOYSA-N
MW318.17 g/mol
LogP0.20
Rot. Bonds5

About 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide

3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide (PubChem CID 114008477) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
PubChem CID114008477
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H16BrNO4/c1-8-9(3-2-4-10(8)13)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7H2,1H3,(H,14,18)
InChIKeyGZWALFBVBLUWPQ-UHFFFAOYSA-N
XLogP0.20
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide
CID 113346912
2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 79792649
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide
CID 114007995
3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 114008008
N-(1-amino-2,3-dimethylbutan-2-yl)-3-bromo-2-methylbenzamide;hydrochloride
CID 119607831
N-(1-amino-2,4-dimethylpentan-2-yl)-3-bromo-2-methylbenzamide
CID 81485460
(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79010315
2,3-dichloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 107844859
3-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzamide
CID 115659844
3-bromo-N-(2-bromopropyl)-2-methylbenzamide
CID 114308590
3-bromo-N-(2-chloroprop-2-enyl)-2-methylbenzamide
CID 115659974

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide?
The IUPAC name of 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide (CID 114008477) is 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide is Cc1c(Br)cccc1C(=O)NC(CO)(CO)CO.
What is the InChIKey of 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide?
The InChIKey is GZWALFBVBLUWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-8-9(3-2-4-10(8)13)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7H2,1H3,(H,14,18).
What are the key properties of 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide?
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide has a molecular weight of 318.17 g/mol, XLogP of 0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 114008477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).