methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate

C17H19ClN2O2 — CID 10903248

IUPACmethyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate
SMILESCOC(=O)C(C)(C)C(Nc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C17H19ClN2O2/c1-17(2,16(21)22-3)15(14-6-4-5-11-19-14)20-13-9-7-12(18)8-10-13/h4-11,15,20H,1-3H3
InChIKeyDYTFHUKDGCGCNQ-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.09
Rot. Bonds5

About methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate

methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate (PubChem CID 10903248) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate
PubChem CID10903248
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Namemethyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate
SMILESCOC(=O)C(C)(C)C(Nc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C17H19ClN2O2/c1-17(2,16(21)22-3)15(14-6-4-5-11-19-14)20-13-9-7-12(18)8-10-13/h4-11,15,20H,1-3H3
InChIKeyDYTFHUKDGCGCNQ-UHFFFAOYSA-N
XLogP4.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(1-pyridin-2-ylethyl)aniline
CID 43194293
methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate
CID 102255570
methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
CID 58862789
methyl 2-methyl-2-pyridin-2-ylpropanoate
CID 58077167
methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239153
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
2-[4-(1-pyridin-2-ylethylamino)phenoxy]acetamide
CID 43711075
3,3-dimethyl-4-(methylamino)-4-pyridin-2-ylbutanoic acid
CID 116953575
2-(4-chlorophenyl)-N-(3-methoxypropyl)-2-pyridin-2-ylacetamide
CID 110373599
4-(1-pyridin-2-ylethylamino)phenol
CID 43742707
methyl (2S)-2-[(S)-hydroxy(pyridin-2-yl)methyl]-2-phenylbutanoate
CID 71662848
3-chloro-4-fluoro-N-(1-pyridin-2-ylethyl)aniline
CID 43119234

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate?
The IUPAC name of methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate (CID 10903248) is methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate?
The canonical SMILES for methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate is COC(=O)C(C)(C)C(Nc1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate?
The InChIKey is DYTFHUKDGCGCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-17(2,16(21)22-3)15(14-6-4-5-11-19-14)20-13-9-7-12(18)8-10-13/h4-11,15,20H,1-3H3.
What are the key properties of methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate?
methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate has a molecular weight of 318.80 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloroanilino)-2,2-dimethyl-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 10903248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).