3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid

C17H18N2O2 — CID 76909244

IUPAC3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccncc1)Cc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C17H18N2O2/c1-19(12-15-7-9-18-10-8-15)13-16-4-2-3-14(11-16)5-6-17(20)21/h2-11H,12-13H2,1H3,(H,20,21)
InChIKeyBPZAOCJVSYDIJZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.81
Rot. Bonds6

About 3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76909244) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76909244
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccncc1)Cc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C17H18N2O2/c1-19(12-15-7-9-18-10-8-15)13-16-4-2-3-14(11-16)5-6-17(20)21/h2-11H,12-13H2,1H3,(H,20,21)
InChIKeyBPZAOCJVSYDIJZ-UHFFFAOYSA-N
XLogP2.81
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.81
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)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77017482
3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid
CID 76985350
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909164
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
(E)-3-[3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061711
(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061618
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76909244) is 3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccncc1)Cc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is BPZAOCJVSYDIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-19(12-15-7-9-18-10-8-15)13-16-4-2-3-14(11-16)5-6-17(20)21/h2-11H,12-13H2,1H3,(H,20,21).
What are the key properties of 3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).