(3,5-dimethylanilino) 2-methylbutanoate

C13H19NO2 — CID 174714521

IUPAC(3,5-dimethylanilino) 2-methylbutanoate
SMILESCCC(C)C(=O)ONc1cc(C)cc(C)c1
InChIInChI=1S/C13H19NO2/c1-5-11(4)13(15)16-14-12-7-9(2)6-10(3)8-12/h6-8,11,14H,5H2,1-4H3
InChIKeyNYXNJVPVKHXLFH-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.22
Rot. Bonds4

About (3,5-dimethylanilino) 2-methylbutanoate

(3,5-dimethylanilino) 2-methylbutanoate (PubChem CID 174714521) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3,5-dimethylanilino) 2-methylbutanoate.

Molecular Properties

Compound Name(3,5-dimethylanilino) 2-methylbutanoate
PubChem CID174714521
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3,5-dimethylanilino) 2-methylbutanoate
SMILESCCC(C)C(=O)ONc1cc(C)cc(C)c1
InChIInChI=1S/C13H19NO2/c1-5-11(4)13(15)16-14-12-7-9(2)6-10(3)8-12/h6-8,11,14H,5H2,1-4H3
InChIKeyNYXNJVPVKHXLFH-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-3-methoxy-5-methylhept-3-en-4-yl]-3,5-dimethylbenzene
CID 176674966
ethane;ethyl 2-methylbutanoate
CID 144747106
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
(2R)-N-(4-amino-3-methylphenyl)-2-methylbutanamide
CID 40788859
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
(2S,3S)-1-N-(3,5-dimethylphenyl)-3-methylpentane-1,2-diamine
CID 71019513
3-amino-N-(3,5-dimethylphenyl)butanamide
CID 60836814
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
dimethyl 2-(3,5-dimethylanilino)propanedioate
CID 142664193
2-(3,5-dimethylphenoxy)-N-(2-hydroxypropyl)acetamide
CID 43391085
2-methylbutane;1,3,5-trimethylbenzene
CID 162176469
2-(3,5-dimethylanilino)-N-ethylpropanamide
CID 43086091

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylanilino) 2-methylbutanoate?
The IUPAC name of (3,5-dimethylanilino) 2-methylbutanoate (CID 174714521) is (3,5-dimethylanilino) 2-methylbutanoate.
What is the SMILES notation for (3,5-dimethylanilino) 2-methylbutanoate?
The canonical SMILES for (3,5-dimethylanilino) 2-methylbutanoate is CCC(C)C(=O)ONc1cc(C)cc(C)c1.
What is the InChIKey of (3,5-dimethylanilino) 2-methylbutanoate?
The InChIKey is NYXNJVPVKHXLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-11(4)13(15)16-14-12-7-9(2)6-10(3)8-12/h6-8,11,14H,5H2,1-4H3.
What are the key properties of (3,5-dimethylanilino) 2-methylbutanoate?
(3,5-dimethylanilino) 2-methylbutanoate has a molecular weight of 221.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylanilino) 2-methylbutanoate is sourced from PubChem (CID 174714521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).