3-[benzyl(cyanomethyl)amino]butanoic acid

C13H16N2O2 — CID 13242199

IUPAC3-[benzyl(cyanomethyl)amino]butanoic acid
SMILESCC(CC(=O)O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-11(9-13(16)17)15(8-7-14)10-12-5-3-2-4-6-12/h2-6,11H,8-10H2,1H3,(H,16,17)
InChIKeyGWERANXNSVPLHE-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.88
Rot. Bonds6

About 3-[benzyl(cyanomethyl)amino]butanoic acid

3-[benzyl(cyanomethyl)amino]butanoic acid (PubChem CID 13242199) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[benzyl(cyanomethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[benzyl(cyanomethyl)amino]butanoic acid
PubChem CID13242199
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[benzyl(cyanomethyl)amino]butanoic acid
SMILESCC(CC(=O)O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-11(9-13(16)17)15(8-7-14)10-12-5-3-2-4-6-12/h2-6,11H,8-10H2,1H3,(H,16,17)
InChIKeyGWERANXNSVPLHE-UHFFFAOYSA-N
XLogP1.88
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.88
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

2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
CID 71988819
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456
2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile
CID 11550414
ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate
CID 11573236
N-benzyl-2-cyano-N-propan-2-ylacetamide
CID 24702925
3-[benzyl(ethyl)amino]-4-oxobutanoic acid
CID 142656024
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
(4S)-4-(dibenzylamino)-5-methylhexan-3-one
CID 14934525
3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
CID 55104706
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(cyanomethyl)amino]butanoic acid?
The IUPAC name of 3-[benzyl(cyanomethyl)amino]butanoic acid (CID 13242199) is 3-[benzyl(cyanomethyl)amino]butanoic acid.
What is the SMILES notation for 3-[benzyl(cyanomethyl)amino]butanoic acid?
The canonical SMILES for 3-[benzyl(cyanomethyl)amino]butanoic acid is CC(CC(=O)O)N(CC#N)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(cyanomethyl)amino]butanoic acid?
The InChIKey is GWERANXNSVPLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-11(9-13(16)17)15(8-7-14)10-12-5-3-2-4-6-12/h2-6,11H,8-10H2,1H3,(H,16,17).
What are the key properties of 3-[benzyl(cyanomethyl)amino]butanoic acid?
3-[benzyl(cyanomethyl)amino]butanoic acid has a molecular weight of 232.28 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(cyanomethyl)amino]butanoic acid is sourced from PubChem (CID 13242199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).