3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid

C16H17ClN2O2 — CID 82317396

IUPAC3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid
SMILESCc1cccnc1N(CCC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-12-3-2-9-18-16(12)19(10-8-15(20)21)11-13-4-6-14(17)7-5-13/h2-7,9H,8,10-11H2,1H3,(H,20,21)
InChIKeyTZQXQHKSIYJVGT-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.52
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid

3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid (PubChem CID 82317396) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid
PubChem CID82317396
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid
SMILESCc1cccnc1N(CCC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-12-3-2-9-18-16(12)19(10-8-15(20)21)11-13-4-6-14(17)7-5-13/h2-7,9H,8,10-11H2,1H3,(H,20,21)
InChIKeyTZQXQHKSIYJVGT-UHFFFAOYSA-N
XLogP3.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid (CID 82317396) is 3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid is Cc1cccnc1N(CCC(=O)O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid?
The InChIKey is TZQXQHKSIYJVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-12-3-2-9-18-16(12)19(10-8-15(20)21)11-13-4-6-14(17)7-5-13/h2-7,9H,8,10-11H2,1H3,(H,20,21).
What are the key properties of 3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid?
3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid has a molecular weight of 304.78 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 82317396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).