4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid

C11H14N2O2 — CID 76940627

IUPAC4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)Cc1ccccn1
InChIInChI=1S/C11H14N2O2/c1-13(8-4-6-11(14)15)9-10-5-2-3-7-12-10/h2-7H,8-9H2,1H3,(H,14,15)
InChIKeyNIIFPRQMEQWXKC-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.15
Rot. Bonds5

About 4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid

4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid (PubChem CID 76940627) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
PubChem CID76940627
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)Cc1ccccn1
InChIInChI=1S/C11H14N2O2/c1-13(8-4-6-11(14)15)9-10-5-2-3-7-12-10/h2-7H,8-9H2,1H3,(H,14,15)
InChIKeyNIIFPRQMEQWXKC-UHFFFAOYSA-N
XLogP1.15
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 62342136
3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917933
N-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine;oxalic acid
CID 2845946
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
(E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 39349109
3-methyl-1-[methyl(pyridin-2-ylmethyl)amino]butan-2-one
CID 79396474
1-[methyl(pyridin-2-ylmethyl)amino]pentan-2-one
CID 62043779
4-[methyl(pyridin-2-ylmethyl)amino]-1-phenylbutan-1-one
CID 62050830
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
6-[methyl(pyridin-2-ylmethyl)amino]hexan-2-one
CID 62051224
3,3-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]butan-2-one
CID 66453800

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid?
The IUPAC name of 4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid (CID 76940627) is 4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid is CN(CC=CC(=O)O)Cc1ccccn1.
What is the InChIKey of 4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid?
The InChIKey is NIIFPRQMEQWXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-13(8-4-6-11(14)15)9-10-5-2-3-7-12-10/h2-7H,8-9H2,1H3,(H,14,15).
What are the key properties of 4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid?
4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid has a molecular weight of 206.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid is sourced from PubChem (CID 76940627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).