3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid

C16H17ClN2O2 — CID 82317379

IUPAC3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C16H17ClN2O2/c1-12-2-4-13(5-3-12)11-19(9-8-16(20)21)15-7-6-14(17)10-18-15/h2-7,10H,8-9,11H2,1H3,(H,20,21)
InChIKeyILKUTTQBJPGNGM-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.52
Rot. Bonds6

About 3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid

3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid (PubChem CID 82317379) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid
PubChem CID82317379
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C16H17ClN2O2/c1-12-2-4-13(5-3-12)11-19(9-8-16(20)21)15-7-6-14(17)10-18-15/h2-7,10H,8-9,11H2,1H3,(H,20,21)
InChIKeyILKUTTQBJPGNGM-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-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid (CID 82317379) is 3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid is Cc1ccc(CN(CCC(=O)O)c2ccc(Cl)cn2)cc1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid?
The InChIKey is ILKUTTQBJPGNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-12-2-4-13(5-3-12)11-19(9-8-16(20)21)15-7-6-14(17)10-18-15/h2-7,10H,8-9,11H2,1H3,(H,20,21).
What are the key properties of 3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid?
3-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]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-[(5-chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82317379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).