2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride

C17H18ClNO2 — CID 70508881

IUPAC2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCC(=Cc1ccc(C(C)c2cccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C17H17NO2.ClH/c1-12(17(19)20)10-14-5-7-15(8-6-14)13(2)16-4-3-9-18-11-16;/h3-11,13H,1-2H3,(H,19,20);1H
InChIKeyQTZHEOKTZJLNHS-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.14
Rot. Bonds4

About 2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride

2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 70508881) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID70508881
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCC(=Cc1ccc(C(C)c2cccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C17H17NO2.ClH/c1-12(17(19)20)10-14-5-7-15(8-6-14)13(2)16-4-3-9-18-11-16;/h3-11,13H,1-2H3,(H,19,20);1H
InChIKeyQTZHEOKTZJLNHS-UHFFFAOYSA-N
XLogP4.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-phenylethyl]pyridine
CID 13287121
2-methyl-3-(4-pyridin-3-yloxyphenyl)prop-2-enamide;hydrochloride
CID 70486559
3-(1-pyridin-3-ylethyl)benzaldehyde
CID 174510753
(4S)-4-amino-4-pyridin-3-ylbutan-2-one
CID 59038480
(2R)-2-bromo-2-pyridin-3-ylacetic acid
CID 95212347
(E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 66781094
1-hydroxy-1-pyridin-3-ylpropan-2-one
CID 12549519
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
2-amino-3-pyridin-3-ylbutanoic acid
CID 83906430
2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde
CID 88993812
4-[(Z)-2-pyridin-3-ylprop-1-enyl]benzoic acid
CID 139662210
(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid
CID 69453243

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of 2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride (CID 70508881) is 2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for 2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride is CC(=Cc1ccc(C(C)c2cccnc2)cc1)C(=O)O.Cl.
What is the InChIKey of 2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is QTZHEOKTZJLNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2.ClH/c1-12(17(19)20)10-14-5-7-15(8-6-14)13(2)16-4-3-9-18-11-16;/h3-11,13H,1-2H3,(H,19,20);1H.
What are the key properties of 2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride?
2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 70508881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).