4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid

C12H16BrNO3 — CID 115218519

IUPAC4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
SMILESCOc1ccc(Br)cc1N(C)CCCC(=O)O
InChIInChI=1S/C12H16BrNO3/c1-14(7-3-4-12(15)16)10-8-9(13)5-6-11(10)17-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyYMYFMZPFFDNWFO-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.76
Rot. Bonds6

About 4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid

4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid (PubChem CID 115218519) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
PubChem CID115218519
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
SMILESCOc1ccc(Br)cc1N(C)CCCC(=O)O
InChIInChI=1S/C12H16BrNO3/c1-14(7-3-4-12(15)16)10-8-9(13)5-6-11(10)17-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyYMYFMZPFFDNWFO-UHFFFAOYSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol
CID 115224713
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188
4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 81360925
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220273
4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid
CID 43240370
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
5-(2,5-dimethoxy-N-methylanilino)pentan-2-one
CID 115236316
N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193399
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
N-(5-bromo-2-methoxyphenyl)-N-methyl-3-sulfanylpropanamide
CID 115167730
N-(5-bromo-2-methoxyphenyl)-3-chloro-N-methylpropanamide
CID 115162399

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid?
The IUPAC name of 4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid (CID 115218519) is 4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid.
What is the SMILES notation for 4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid?
The canonical SMILES for 4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid is COc1ccc(Br)cc1N(C)CCCC(=O)O.
What is the InChIKey of 4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid?
The InChIKey is YMYFMZPFFDNWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-14(7-3-4-12(15)16)10-8-9(13)5-6-11(10)17-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid?
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid is sourced from PubChem (CID 115218519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).