3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid

C13H15ClN2O2 — CID 82318524

IUPAC3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
SMILESCc1ccc(N(CC#N)CC(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H15ClN2O2/c1-9-3-4-11(7-12(9)14)16(6-5-15)8-10(2)13(17)18/h3-4,7,10H,6,8H2,1-2H3,(H,17,18)
InChIKeyFHMJOGIAEYSPRD-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.70
Rot. Bonds5

About 3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid

3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid (PubChem CID 82318524) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
PubChem CID82318524
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
SMILESCc1ccc(N(CC#N)CC(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H15ClN2O2/c1-9-3-4-11(7-12(9)14)16(6-5-15)8-10(2)13(17)18/h3-4,7,10H,6,8H2,1-2H3,(H,17,18)
InChIKeyFHMJOGIAEYSPRD-UHFFFAOYSA-N
XLogP2.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.70
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)anilino]-2-methylpropanoic acid
CID 82318541
3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
CID 82320541
3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid
CID 82321286
2-(3-chloro-N,4-dimethylanilino)acetonitrile
CID 82112115
3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid
CID 82318555
3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 82318525
2-(3-chloro-N,4-dimethylanilino)propanoic acid
CID 133150351
2-(3-chloro-4-methyl-N-propylanilino)acetic acid
CID 83561354
2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide
CID 166403026
2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid
CID 43312964

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid (CID 82318524) is 3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid is Cc1ccc(N(CC#N)CC(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid?
The InChIKey is FHMJOGIAEYSPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9-3-4-11(7-12(9)14)16(6-5-15)8-10(2)13(17)18/h3-4,7,10H,6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid?
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid has a molecular weight of 266.73 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82318524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).