2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide

C13H19ClN2O3 — CID 66180621

IUPAC2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide
SMILESCOC(CC(C)(Nc1cccc(Cl)c1)C(N)=O)OC
InChIInChI=1S/C13H19ClN2O3/c1-13(12(15)17,8-11(18-2)19-3)16-10-6-4-5-9(14)7-10/h4-7,11,16H,8H2,1-3H3,(H2,15,17)
InChIKeyHQFOLKPKFCHMCQ-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.00
Rot. Bonds7

About 2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide

2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide (PubChem CID 66180621) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide
PubChem CID66180621
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide
SMILESCOC(CC(C)(Nc1cccc(Cl)c1)C(N)=O)OC
InChIInChI=1S/C13H19ClN2O3/c1-13(12(15)17,8-11(18-2)19-3)16-10-6-4-5-9(14)7-10/h4-7,11,16H,8H2,1-3H3,(H2,15,17)
InChIKeyHQFOLKPKFCHMCQ-UHFFFAOYSA-N
XLogP2.00
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloroanilino)-2,4-dimethylpentanamide
CID 54892158
4,4-dimethoxy-2-(3-methoxyanilino)-2-methylbutanamide
CID 66181211
methyl 2-(3-chloroanilino)-2-methylbutanoate
CID 60990615
2-(3-chloroanilino)-2-(4-chlorophenyl)propanamide
CID 60996711
N'-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 7292715
methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate
CID 106523315
ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate
CID 63526029
2-(3-fluoroanilino)-4-methoxy-2,4-dimethylpentanamide
CID 54892277
2-(3-chloroanilino)-2-(4-chlorophenyl)butanamide
CID 60996840
methyl 2-(3-chloroanilino)-2-phenylpropanoate
CID 60991426
2-amino-3-(3-chloroanilino)propanoic acid
CID 103234190
2-(3-chloroanilino)-2-(2,4-difluorophenyl)propanamide
CID 60996710

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide?
The IUPAC name of 2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide (CID 66180621) is 2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide.
What is the SMILES notation for 2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide?
The canonical SMILES for 2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide is COC(CC(C)(Nc1cccc(Cl)c1)C(N)=O)OC.
What is the InChIKey of 2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide?
The InChIKey is HQFOLKPKFCHMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-13(12(15)17,8-11(18-2)19-3)16-10-6-4-5-9(14)7-10/h4-7,11,16H,8H2,1-3H3,(H2,15,17).
What are the key properties of 2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide?
2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide has a molecular weight of 286.76 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide is sourced from PubChem (CID 66180621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).