3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid

C11H11ClN2O2 — CID 82318446

IUPAC3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
SMILESN#CCN(CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O2/c12-9-1-3-10(4-2-9)14(8-6-13)7-5-11(15)16/h1-4H,5,7-8H2,(H,15,16)
InChIKeyBGMKQJKYBMCOSF-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.14
Rot. Bonds5

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

3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid (PubChem CID 82318446) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
PubChem CID82318446
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
SMILESN#CCN(CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O2/c12-9-1-3-10(4-2-9)14(8-6-13)7-5-11(15)16/h1-4H,5,7-8H2,(H,15,16)
InChIKeyBGMKQJKYBMCOSF-UHFFFAOYSA-N
XLogP2.14
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.14
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]propanoic acid
CID 60839584
3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
CID 82318455
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid
CID 82318364
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373
2-(4-chloro-N-[3-(methylamino)-3-oxopropyl]anilino)acetic acid
CID 62324660
3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 82318461
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369
2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
CID 114473132
3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea
CID 2386070
3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
CID 82318439

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid?
The IUPAC name of 3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid (CID 82318446) is 3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid is N#CCN(CCC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid?
The InChIKey is BGMKQJKYBMCOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c12-9-1-3-10(4-2-9)14(8-6-13)7-5-11(15)16/h1-4H,5,7-8H2,(H,15,16).
What are the key properties of 3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid?
3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid has a molecular weight of 238.67 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid is sourced from PubChem (CID 82318446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).