3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide

C14H20BrNO2 — CID 111470382

IUPAC3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCCC(O)C(C)C
InChIInChI=1S/C14H20BrNO2/c1-9(2)13(17)7-8-16-14(18)11-5-4-6-12(15)10(11)3/h4-6,9,13,17H,7-8H2,1-3H3,(H,16,18)
InChIKeyHEDMXEJCWNSOGJ-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.89
Rot. Bonds5

About 3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide

3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide (PubChem CID 111470382) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide
PubChem CID111470382
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCCC(O)C(C)C
InChIInChI=1S/C14H20BrNO2/c1-9(2)13(17)7-8-16-14(18)11-5-4-6-12(15)10(11)3/h4-6,9,13,17H,7-8H2,1-3H3,(H,16,18)
InChIKeyHEDMXEJCWNSOGJ-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(4-bromopentyl)-2-methylbenzamide
CID 106130435
3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide
CID 115659875
3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide
CID 111471803
3-bromo-N-(2-bromopropyl)-2-methylbenzamide
CID 114308590
2-bromo-5-chloro-N-(3-hydroxy-4-methylpentyl)benzamide
CID 111461022
3-bromo-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzamide
CID 81485364
N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111461175
3-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzamide
CID 115659844
3-bromo-N-(2-chloroprop-2-enyl)-2-methylbenzamide
CID 115659974
2-bromo-N-(4-bromopentyl)benzamide
CID 106131142
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739
3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide
CID 81486868

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide?
The IUPAC name of 3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide (CID 111470382) is 3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide is Cc1c(Br)cccc1C(=O)NCCC(O)C(C)C.
What is the InChIKey of 3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide?
The InChIKey is HEDMXEJCWNSOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9(2)13(17)7-8-16-14(18)11-5-4-6-12(15)10(11)3/h4-6,9,13,17H,7-8H2,1-3H3,(H,16,18).
What are the key properties of 3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide?
3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide has a molecular weight of 314.22 g/mol, XLogP of 2.89, 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-hydroxy-4-methylpentyl)-2-methylbenzamide is sourced from PubChem (CID 111470382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).