2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid

C16H17ClN2O2 — CID 63376936

IUPAC2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid
SMILESCC(C)N(Cc1ccccc1)c1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H17ClN2O2/c1-11(2)19(10-12-6-4-3-5-7-12)15-13(16(20)21)8-9-14(17)18-15/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyCDTIIMVWFTXIPY-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.85
Rot. Bonds5

About 2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid

2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid (PubChem CID 63376936) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid
PubChem CID63376936
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid
SMILESCC(C)N(Cc1ccccc1)c1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H17ClN2O2/c1-11(2)19(10-12-6-4-3-5-7-12)15-13(16(20)21)8-9-14(17)18-15/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyCDTIIMVWFTXIPY-UHFFFAOYSA-N
XLogP3.85
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(propan-2-yl)amino]-6-methylpyridine-3-carboxylic acid
CID 62702835
2-N-benzyl-6-chloro-2-N-propan-2-ylpyridine-2,3-diamine
CID 115473540
6-chloro-2-[methyl-[(3-methylphenyl)methyl]amino]pyridine-3-carboxylic acid
CID 63379816
N-benzyl-4,6-dichloro-N-propan-2-yl-1,3,5-triazin-2-amine
CID 55124467
N-benzyl-2-chloro-N-propan-2-ylpyrimidin-4-amine
CID 55065278
6-methyl-2-[2-methylpropyl(propan-2-yl)amino]pyridine-3-carboxylic acid
CID 62702882
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-6-chloropyridine-3-carboxylic acid
CID 63379944
6-chloro-2-(4-ethyl-N-methylanilino)pyridine-3-carboxylic acid
CID 63538850
2-[(2-amino-2-oxoethyl)-ethylamino]-6-chloropyridine-3-carboxylic acid
CID 103102785
2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194876
2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109333030
4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide
CID 62947608

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid?
The IUPAC name of 2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid (CID 63376936) is 2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid?
The canonical SMILES for 2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid is CC(C)N(Cc1ccccc1)c1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid?
The InChIKey is CDTIIMVWFTXIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-11(2)19(10-12-6-4-3-5-7-12)15-13(16(20)21)8-9-14(17)18-15/h3-9,11H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid?
2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid has a molecular weight of 304.78 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(propan-2-yl)amino]-6-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 63376936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).