3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid

C12H14N2O3 — CID 82318373

IUPAC3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
SMILESCOc1ccc(N(CC#N)CCC(=O)O)cc1
InChIInChI=1S/C12H14N2O3/c1-17-11-4-2-10(3-5-11)14(9-7-13)8-6-12(15)16/h2-5H,6,8-9H2,1H3,(H,15,16)
InChIKeyNUZLOSIEEQVPRN-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.50
Rot. Bonds6

About 3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid

3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid (PubChem CID 82318373) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
PubChem CID82318373
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
SMILESCOc1ccc(N(CC#N)CCC(=O)O)cc1
InChIInChI=1S/C12H14N2O3/c1-17-11-4-2-10(3-5-11)14(9-7-13)8-6-12(15)16/h2-5H,6,8-9H2,1H3,(H,15,16)
InChIKeyNUZLOSIEEQVPRN-UHFFFAOYSA-N
XLogP1.50
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid
CID 82318364
3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
CID 82318446
3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid
CID 82318414
3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 95507972
3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
CID 82318455
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate
CID 19439362
1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea
CID 51050088
3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid
CID 82320230
3-(N-carbamothioyl-4-methoxyanilino)propanoic acid
CID 119090131

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid?
The IUPAC name of 3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid (CID 82318373) is 3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid.
What is the SMILES notation for 3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid?
The canonical SMILES for 3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid is COc1ccc(N(CC#N)CCC(=O)O)cc1.
What is the InChIKey of 3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid?
The InChIKey is NUZLOSIEEQVPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-17-11-4-2-10(3-5-11)14(9-7-13)8-6-12(15)16/h2-5H,6,8-9H2,1H3,(H,15,16).
What are the key properties of 3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid?
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid is sourced from PubChem (CID 82318373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).