3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid

C12H13BrN2O2 — CID 82318461

IUPAC3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CC#N)CCC(=O)O)c(Br)c1
InChIInChI=1S/C12H13BrN2O2/c1-9-2-3-11(10(13)8-9)15(7-5-14)6-4-12(16)17/h2-3,8H,4,6-7H2,1H3,(H,16,17)
InChIKeyZEVMWPNQOAGZOF-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.56
Rot. Bonds5

About 3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid

3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid (PubChem CID 82318461) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid
PubChem CID82318461
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CC#N)CCC(=O)O)c(Br)c1
InChIInChI=1S/C12H13BrN2O2/c1-9-2-3-11(10(13)8-9)15(7-5-14)6-4-12(16)17/h2-3,8H,4,6-7H2,1H3,(H,16,17)
InChIKeyZEVMWPNQOAGZOF-UHFFFAOYSA-N
XLogP2.56
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369
3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid
CID 117013459
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
CID 82318439
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid
CID 82318414
3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
CID 82318446
3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
CID 82320279
3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid
CID 82318364
3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
CID 82318455
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid?
The IUPAC name of 3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid (CID 82318461) is 3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid is Cc1ccc(N(CC#N)CCC(=O)O)c(Br)c1.
What is the InChIKey of 3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid?
The InChIKey is ZEVMWPNQOAGZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-9-2-3-11(10(13)8-9)15(7-5-14)6-4-12(16)17/h2-3,8H,4,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid?
3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid has a molecular weight of 297.15 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid is sourced from PubChem (CID 82318461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).