methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate

C16H25NO2 — CID 114200917

IUPACmethyl 3,5-dimethyl-2-(2-methylanilino)hexanoate
SMILESCOC(=O)C(Nc1ccccc1C)C(C)CC(C)C
InChIInChI=1S/C16H25NO2/c1-11(2)10-13(4)15(16(18)19-5)17-14-9-7-6-8-12(14)3/h6-9,11,13,15,17H,10H2,1-5H3
InChIKeyHYLORDPIERBEOG-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.63
Rot. Bonds6

About methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate

methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate (PubChem CID 114200917) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-2-(2-methylanilino)hexanoate
PubChem CID114200917
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 3,5-dimethyl-2-(2-methylanilino)hexanoate
SMILESCOC(=O)C(Nc1ccccc1C)C(C)CC(C)C
InChIInChI=1S/C16H25NO2/c1-11(2)10-13(4)15(16(18)19-5)17-14-9-7-6-8-12(14)3/h6-9,11,13,15,17H,10H2,1-5H3
InChIKeyHYLORDPIERBEOG-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoate
CID 3806589
3-methyl-2-(2-methylanilino)butanamide
CID 60679565
2-methyl-N-(4-methylpentan-2-yl)aniline
CID 43196655
methyl 3-methyl-2-(2-methylanilino)but-3-enoate
CID 114784500
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide
CID 22691032
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide;hydrochloride
CID 119670479
methyl 2-(2-methylanilino)nonanoate
CID 63523567
(3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid
CID 87372458
2-(2,3-dimethylanilino)-3-methylpentanamide
CID 174388293
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
3-(2-methylanilino)butan-2-one
CID 14026537
2-methyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43108740

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate?
The IUPAC name of methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate (CID 114200917) is methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate.
What is the SMILES notation for methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate?
The canonical SMILES for methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate is COC(=O)C(Nc1ccccc1C)C(C)CC(C)C.
What is the InChIKey of methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate?
The InChIKey is HYLORDPIERBEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11(2)10-13(4)15(16(18)19-5)17-14-9-7-6-8-12(14)3/h6-9,11,13,15,17H,10H2,1-5H3.
What are the key properties of methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate?
methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate has a molecular weight of 263.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate is sourced from PubChem (CID 114200917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).