2-[benzyl(methyl)amino]but-3-enoic acid

C12H15NO2 — CID 130492243

IUPAC2-[benzyl(methyl)amino]but-3-enoic acid
SMILESC=CC(C(=O)O)N(C)Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-11(12(14)15)13(2)9-10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3,(H,14,15)
InChIKeyFKTHSYLPANYPSD-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.76
Rot. Bonds5

About 2-[benzyl(methyl)amino]but-3-enoic acid

2-[benzyl(methyl)amino]but-3-enoic acid (PubChem CID 130492243) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]but-3-enoic acid.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]but-3-enoic acid
PubChem CID130492243
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-[benzyl(methyl)amino]but-3-enoic acid
SMILESC=CC(C(=O)O)N(C)Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-11(12(14)15)13(2)9-10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3,(H,14,15)
InChIKeyFKTHSYLPANYPSD-UHFFFAOYSA-N
XLogP1.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid
CID 114242420
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
(3R)-N-benzyl-3-hydroxy-N-methylpent-4-enamide
CID 10998524
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
N,N-dimethyl-1-phenylmethanamine;prop-2-enamide
CID 174647778
benzyl(ethenyl)carbamic acid
CID 22377754
(2S)-2-[benzyl(methyl)amino]hexanoic acid
CID 165358312
2-[benzyl(prop-2-enyl)amino]propanoic acid
CID 119134454
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
(2R)-N-benzyl-2-hydroxy-N-methylpent-4-enamide
CID 11172024
(2R)-2-[2-[benzyl(methyl)amino]propanoylamino]propanoic acid
CID 119369701
N-[1-[benzyl(methyl)amino]-2,2,2-trichloroethyl]acetamide
CID 2843650

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]but-3-enoic acid?
The IUPAC name of 2-[benzyl(methyl)amino]but-3-enoic acid (CID 130492243) is 2-[benzyl(methyl)amino]but-3-enoic acid.
What is the SMILES notation for 2-[benzyl(methyl)amino]but-3-enoic acid?
The canonical SMILES for 2-[benzyl(methyl)amino]but-3-enoic acid is C=CC(C(=O)O)N(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]but-3-enoic acid?
The InChIKey is FKTHSYLPANYPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-11(12(14)15)13(2)9-10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3,(H,14,15).
What are the key properties of 2-[benzyl(methyl)amino]but-3-enoic acid?
2-[benzyl(methyl)amino]but-3-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]but-3-enoic acid is sourced from PubChem (CID 130492243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).