6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid

C15H20BrNO3 — CID 81470620

IUPAC6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid
SMILESCc1ccc(C(=O)NCCC(C)CCC(=O)O)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-10(3-6-14(18)19)7-8-17-15(20)12-5-4-11(2)13(16)9-12/h4-5,9-10H,3,6-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyUWQYOTDNVMTSJF-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.38
Rot. Bonds7

About 6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid

6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid (PubChem CID 81470620) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid
PubChem CID81470620
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid
SMILESCc1ccc(C(=O)NCCC(C)CCC(=O)O)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-10(3-6-14(18)19)7-8-17-15(20)12-5-4-11(2)13(16)9-12/h4-5,9-10H,3,6-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyUWQYOTDNVMTSJF-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
6-[(3-bromo-5-chlorobenzoyl)amino]-4-methylhexanoic acid
CID 107938037
3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide
CID 114306190
5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 114103351
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107997918
4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285495
3-bromo-N-[2-(ethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 119508624
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
3-bromo-4-methyl-N-(2-sulfamoylethyl)benzamide
CID 71982585
3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide
CID 107157706

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid?
The IUPAC name of 6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid (CID 81470620) is 6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid is Cc1ccc(C(=O)NCCC(C)CCC(=O)O)cc1Br.
What is the InChIKey of 6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid?
The InChIKey is UWQYOTDNVMTSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10(3-6-14(18)19)7-8-17-15(20)12-5-4-11(2)13(16)9-12/h4-5,9-10H,3,6-8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid?
6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid is sourced from PubChem (CID 81470620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).