2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride

C16H18ClNO2 — CID 12882191

IUPAC2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
SMILESCC(Cc1ccc(Cc2cccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C16H17NO2.ClH/c1-12(16(18)19)9-13-4-6-14(7-5-13)10-15-3-2-8-17-11-15;/h2-8,11-12H,9-10H2,1H3,(H,18,19);1H
InChIKeyBRWXGOIDODVRGL-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.36
Rot. Bonds5

About 2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride

2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride (PubChem CID 12882191) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
PubChem CID12882191
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
SMILESCC(Cc1ccc(Cc2cccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C16H17NO2.ClH/c1-12(16(18)19)9-13-4-6-14(7-5-13)10-15-3-2-8-17-11-15;/h2-8,11-12H,9-10H2,1H3,(H,18,19);1H
InChIKeyBRWXGOIDODVRGL-UHFFFAOYSA-N
XLogP3.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride (CID 12882191) is 2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride is CC(Cc1ccc(Cc2cccnc2)cc1)C(=O)O.Cl.
What is the InChIKey of 2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is BRWXGOIDODVRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.ClH/c1-12(16(18)19)9-13-4-6-14(7-5-13)10-15-3-2-8-17-11-15;/h2-8,11-12H,9-10H2,1H3,(H,18,19);1H.
What are the key properties of 2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride?
2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 291.78 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 12882191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).