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

C17H18N2O2 — CID 76909164

IUPAC3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)Cc1cccnc1
InChIInChI=1S/C17H18N2O2/c1-19(13-16-3-2-10-18-11-16)12-15-6-4-14(5-7-15)8-9-17(20)21/h2-11H,12-13H2,1H3,(H,20,21)
InChIKeyYDHJPGHNTQOJEQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.81
Rot. Bonds6

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

3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76909164) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76909164
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)Cc1cccnc1
InChIInChI=1S/C17H18N2O2/c1-19(13-16-3-2-10-18-11-16)12-15-6-4-14(5-7-15)8-9-17(20)21/h2-11H,12-13H2,1H3,(H,20,21)
InChIKeyYDHJPGHNTQOJEQ-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

3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909244
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908318
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
(E)-3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 8834576
(E)-3-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]prop-2-enoic acid
CID 109375467
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 60951962
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid
CID 115237374
(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid
CID 39350700

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76909164) is 3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccc(C=CC(=O)O)cc1)Cc1cccnc1.
What is the InChIKey of 3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is YDHJPGHNTQOJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-19(13-16-3-2-10-18-11-16)12-15-6-4-14(5-7-15)8-9-17(20)21/h2-11H,12-13H2,1H3,(H,20,21).
What are the key properties of 3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[methyl(pyridin-3-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-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).