3,5-dimethyl-2-(3-methylanilino)hexanoic acid

C15H23NO2 — CID 114200922

IUPAC3,5-dimethyl-2-(3-methylanilino)hexanoic acid
SMILESCc1cccc(NC(C(=O)O)C(C)CC(C)C)c1
InChIInChI=1S/C15H23NO2/c1-10(2)8-12(4)14(15(17)18)16-13-7-5-6-11(3)9-13/h5-7,9-10,12,14,16H,8H2,1-4H3,(H,17,18)
InChIKeyXUCLLBVSKVEBDX-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.54
Rot. Bonds6

About 3,5-dimethyl-2-(3-methylanilino)hexanoic acid

3,5-dimethyl-2-(3-methylanilino)hexanoic acid (PubChem CID 114200922) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3,5-dimethyl-2-(3-methylanilino)hexanoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-(3-methylanilino)hexanoic acid
PubChem CID114200922
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3,5-dimethyl-2-(3-methylanilino)hexanoic acid
SMILESCc1cccc(NC(C(=O)O)C(C)CC(C)C)c1
InChIInChI=1S/C15H23NO2/c1-10(2)8-12(4)14(15(17)18)16-13-7-5-6-11(3)9-13/h5-7,9-10,12,14,16H,8H2,1-4H3,(H,17,18)
InChIKeyXUCLLBVSKVEBDX-UHFFFAOYSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid
CID 116502022
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
2-(4-chloroanilino)-3,5-dimethylhexanoic acid
CID 114200931
ethyl 3-methyl-2-(3-methylanilino)butanoate
CID 61318293
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
4,4-dimethyl-2-(3-methylanilino)pentanoic acid
CID 62951160
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
(2S)-2-amino-4-methyl-N-(3-methylphenyl)pentanamide
CID 22691033
2-(3-bromoanilino)-4-methylpentanoic acid
CID 60993001
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502016
2-[[2-(3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467219

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(3-methylanilino)hexanoic acid?
The IUPAC name of 3,5-dimethyl-2-(3-methylanilino)hexanoic acid (CID 114200922) is 3,5-dimethyl-2-(3-methylanilino)hexanoic acid.
What is the SMILES notation for 3,5-dimethyl-2-(3-methylanilino)hexanoic acid?
The canonical SMILES for 3,5-dimethyl-2-(3-methylanilino)hexanoic acid is Cc1cccc(NC(C(=O)O)C(C)CC(C)C)c1.
What is the InChIKey of 3,5-dimethyl-2-(3-methylanilino)hexanoic acid?
The InChIKey is XUCLLBVSKVEBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10(2)8-12(4)14(15(17)18)16-13-7-5-6-11(3)9-13/h5-7,9-10,12,14,16H,8H2,1-4H3,(H,17,18).
What are the key properties of 3,5-dimethyl-2-(3-methylanilino)hexanoic acid?
3,5-dimethyl-2-(3-methylanilino)hexanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(3-methylanilino)hexanoic acid is sourced from PubChem (CID 114200922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).