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

C12H14N2O2 — CID 60838887

IUPAC3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CC#N)CCC(=O)O)cc1
InChIInChI=1S/C12H14N2O2/c1-10-2-4-11(5-3-10)14(9-7-13)8-6-12(15)16/h2-5H,6,8-9H2,1H3,(H,15,16)
InChIKeyOEFGAQBDTCOKGS-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.80
Rot. Bonds5

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

3-[N-(cyanomethyl)-4-methylanilino]propanoic acid (PubChem CID 60838887) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-[N-(cyanomethyl)-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
PubChem CID60838887
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CC#N)CCC(=O)O)cc1
InChIInChI=1S/C12H14N2O2/c1-10-2-4-11(5-3-10)14(9-7-13)8-6-12(15)16/h2-5H,6,8-9H2,1H3,(H,15,16)
InChIKeyOEFGAQBDTCOKGS-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

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-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373
3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369
3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
CID 82318455
3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid
CID 65253688
3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 82318461
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyanomethyl)-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(cyanomethyl)-4-methylanilino]propanoic acid (CID 60838887) is 3-[N-(cyanomethyl)-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(cyanomethyl)-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(cyanomethyl)-4-methylanilino]propanoic acid is Cc1ccc(N(CC#N)CCC(=O)O)cc1.
What is the InChIKey of 3-[N-(cyanomethyl)-4-methylanilino]propanoic acid?
The InChIKey is OEFGAQBDTCOKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-10-2-4-11(5-3-10)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-methylanilino]propanoic acid?
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyanomethyl)-4-methylanilino]propanoic acid is sourced from PubChem (CID 60838887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).