3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid

C12H14N2O2 — CID 82318541

IUPAC3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
SMILESCC(CN(CC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O2/c1-10(12(15)16)9-14(8-7-13)11-5-3-2-4-6-11/h2-6,10H,8-9H2,1H3,(H,15,16)
InChIKeyKPBGPCKOODAUNY-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.74
Rot. Bonds5

About 3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid

3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid (PubChem CID 82318541) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
PubChem CID82318541
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
SMILESCC(CN(CC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O2/c1-10(12(15)16)9-14(8-7-13)11-5-3-2-4-6-11/h2-6,10H,8-9H2,1H3,(H,15,16)
InChIKeyKPBGPCKOODAUNY-UHFFFAOYSA-N
XLogP1.74
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.74
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-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 82318525
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524
3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid
CID 82318555
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317397
N-(cyanomethyl)-2-methyl-N-phenylpropanamide
CID 82126045
3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82309964
3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid
CID 82320292
3-(N-ethylanilino)-2-methyl-1-phenylpropan-1-one
CID 62611635
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid (CID 82318541) is 3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid is CC(CN(CC#N)c1ccccc1)C(=O)O.
What is the InChIKey of 3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid?
The InChIKey is KPBGPCKOODAUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-10(12(15)16)9-14(8-7-13)11-5-3-2-4-6-11/h2-6,10H,8-9H2,1H3,(H,15,16).
What are the key properties of 3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid?
3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82318541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).