methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate

C16H25NO2 — CID 116913644

IUPACmethyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(c1cccc(C)c1)N(C)C
InChIInChI=1S/C16H25NO2/c1-11(2)14(16(18)19-6)15(17(4)5)13-9-7-8-12(3)10-13/h7-11,14-15H,1-6H3
InChIKeyBRBYGFCHJXKAGS-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.04
Rot. Bonds5

About methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate

methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate (PubChem CID 116913644) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate
PubChem CID116913644
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(c1cccc(C)c1)N(C)C
InChIInChI=1S/C16H25NO2/c1-11(2)14(16(18)19-6)15(17(4)5)13-9-7-8-12(3)10-13/h7-11,14-15H,1-6H3
InChIKeyBRBYGFCHJXKAGS-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate
CID 116946100
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
methyl 2-amino-2-(3-methylphenyl)acetate;hydrochloride
CID 50944342
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517
methyl 3-(dimethylamino)-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 116910352
N-[2-[[2-(dimethylamino)-2-(3-methylphenyl)acetyl]amino]ethyl]-2-methylpropanamide
CID 72849089
methyl 2-[hydroxy-(3-methoxyphenyl)methyl]-3-methylbutanoate
CID 62394027
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007
methyl 3-(methylamino)-2-(3-methylphenyl)propanoate
CID 117243238
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293

Frequently Asked Questions

What is the IUPAC name of methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate (CID 116913644) is methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(c1cccc(C)c1)N(C)C.
What is the InChIKey of methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate?
The InChIKey is BRBYGFCHJXKAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11(2)14(16(18)19-6)15(17(4)5)13-9-7-8-12(3)10-13/h7-11,14-15H,1-6H3.
What are the key properties of methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate?
methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate has a molecular weight of 263.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 116913644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).