(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid

C13H18N2O2 — CID 80633616

IUPAC(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)CN(C)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H18N2O2/c1-10(2)9-15(3)12-6-4-11(8-14-12)5-7-13(16)17/h4-8,10H,9H2,1-3H3,(H,16,17)/b7-5+
InChIKeyPYGSSBQIGCAZQI-FNORWQNLSA-N
MW234.30 g/mol
LogP2.27
Rot. Bonds5

About (E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633616) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID80633616
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)CN(C)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H18N2O2/c1-10(2)9-15(3)12-6-4-11(8-14-12)5-7-13(16)17/h4-8,10H,9H2,1-3H3,(H,16,17)/b7-5+
InChIKeyPYGSSBQIGCAZQI-FNORWQNLSA-N
XLogP2.27
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633336
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633403
(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633919
3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68962297
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80634082
(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388412
(E)-3-[6-[2-methoxyethyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 82959726
(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633168
(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633554
(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633096
5-bromo-N-methyl-N-(2-methylpropyl)pyridin-2-amine
CID 61373959

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 80633616) is (E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid is CC(C)CN(C)c1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PYGSSBQIGCAZQI-FNORWQNLSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(2)9-15(3)12-6-4-11(8-14-12)5-7-13(16)17/h4-8,10H,9H2,1-3H3,(H,16,17)/b7-5+.
What are the key properties of (E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).