3-(3-bromo-5-methylanilino)propanoic acid

C10H12BrNO2 — CID 107583064

IUPAC3-(3-bromo-5-methylanilino)propanoic acid
SMILESCc1cc(Br)cc(NCCC(=O)O)c1
InChIInChI=1S/C10H12BrNO2/c1-7-4-8(11)6-9(5-7)12-3-2-10(13)14/h4-6,12H,2-3H2,1H3,(H,13,14)
InChIKeyZWJMQMLKKZHKCD-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.64
Rot. Bonds4

About 3-(3-bromo-5-methylanilino)propanoic acid

3-(3-bromo-5-methylanilino)propanoic acid (PubChem CID 107583064) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 3-(3-bromo-5-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-methylanilino)propanoic acid
PubChem CID107583064
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name3-(3-bromo-5-methylanilino)propanoic acid
SMILESCc1cc(Br)cc(NCCC(=O)O)c1
InChIInChI=1S/C10H12BrNO2/c1-7-4-8(11)6-9(5-7)12-3-2-10(13)14/h4-6,12H,2-3H2,1H3,(H,13,14)
InChIKeyZWJMQMLKKZHKCD-UHFFFAOYSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromo-5-methylanilino)butanoic acid
CID 107583188
3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576602
N-[2-(3-bromo-5-methylanilino)ethyl]acetamide
CID 107583175
2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid
CID 107584238
4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107584192
2-(3-bromo-5-methylanilino)-N-methylacetamide
CID 107583333
4-(3-bromo-5-methylanilino)-N'-hydroxybutanimidamide
CID 107584120
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
CID 107583294
3-(2-chloro-4,6-dimethylanilino)propanoic acid
CID 82316593
3-bromo-N-(2,2-difluoroethyl)-5-methylaniline
CID 107583058
3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline
CID 107583136
N-(3-bromo-5-methylphenyl)-4,4,4-trifluorobutanamide
CID 104938592

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylanilino)propanoic acid?
The IUPAC name of 3-(3-bromo-5-methylanilino)propanoic acid (CID 107583064) is 3-(3-bromo-5-methylanilino)propanoic acid.
What is the SMILES notation for 3-(3-bromo-5-methylanilino)propanoic acid?
The canonical SMILES for 3-(3-bromo-5-methylanilino)propanoic acid is Cc1cc(Br)cc(NCCC(=O)O)c1.
What is the InChIKey of 3-(3-bromo-5-methylanilino)propanoic acid?
The InChIKey is ZWJMQMLKKZHKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-7-4-8(11)6-9(5-7)12-3-2-10(13)14/h4-6,12H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-(3-bromo-5-methylanilino)propanoic acid?
3-(3-bromo-5-methylanilino)propanoic acid has a molecular weight of 258.11 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methylanilino)propanoic acid is sourced from PubChem (CID 107583064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).