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

C15H16ClNO2 — CID 12882186

IUPAC3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C15H15NO2.ClH/c17-15(18)8-7-12-3-5-13(6-4-12)10-14-2-1-9-16-11-14;/h1-6,9,11H,7-8,10H2,(H,17,18);1H
InChIKeyADDIWGMHFPYWOJ-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.11
Rot. Bonds5

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

3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride (PubChem CID 12882186) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
PubChem CID12882186
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C15H15NO2.ClH/c17-15(18)8-7-12-3-5-13(6-4-12)10-14-2-1-9-16-11-14;/h1-6,9,11H,7-8,10H2,(H,17,18);1H
InChIKeyADDIWGMHFPYWOJ-UHFFFAOYSA-N
XLogP3.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride (CID 12882186) is 3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1ccc(Cc2cccnc2)cc1.
What is the InChIKey of 3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is ADDIWGMHFPYWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.ClH/c17-15(18)8-7-12-3-5-13(6-4-12)10-14-2-1-9-16-11-14;/h1-6,9,11H,7-8,10H2,(H,17,18);1H.
What are the key properties of 3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride?
3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 277.75 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 12882186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).