2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid

C16H17ClN2O2 — CID 167757459

IUPAC2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid
SMILESCc1cc(Cl)ccc1CNC(Cc1cccnc1)C(=O)O
InChIInChI=1S/C16H17ClN2O2/c1-11-7-14(17)5-4-13(11)10-19-15(16(20)21)8-12-3-2-6-18-9-12/h2-7,9,15,19H,8,10H2,1H3,(H,20,21)
InChIKeyCCDNTXYCTPPIKI-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.83
Rot. Bonds6

About 2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid

2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid (PubChem CID 167757459) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid
PubChem CID167757459
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid
SMILESCc1cc(Cl)ccc1CNC(Cc1cccnc1)C(=O)O
InChIInChI=1S/C16H17ClN2O2/c1-11-7-14(17)5-4-13(11)10-19-15(16(20)21)8-12-3-2-6-18-9-12/h2-7,9,15,19H,8,10H2,1H3,(H,20,21)
InChIKeyCCDNTXYCTPPIKI-UHFFFAOYSA-N
XLogP2.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chloro-2-methylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 104853862
2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoic acid
CID 166310358
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid
CID 91463181
4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4278210
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
1-(5-chloro-2-methylphenyl)-N-methyl-2-pyridin-3-ylethanamine
CID 105034593

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid (CID 167757459) is 2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid is Cc1cc(Cl)ccc1CNC(Cc1cccnc1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is CCDNTXYCTPPIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-11-7-14(17)5-4-13(11)10-19-15(16(20)21)8-12-3-2-6-18-9-12/h2-7,9,15,19H,8,10H2,1H3,(H,20,21).
What are the key properties of 2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid?
2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 304.78 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 167757459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).