methyl 3-(2,3-dimethylanilino)butanoate

C13H19NO2 — CID 43536788

IUPACmethyl 3-(2,3-dimethylanilino)butanoate
SMILESCOC(=O)CC(C)Nc1cccc(C)c1C
InChIInChI=1S/C13H19NO2/c1-9-6-5-7-12(11(9)3)14-10(2)8-13(15)16-4/h5-7,10,14H,8H2,1-4H3
InChIKeyMFSFOZGTYMMKTN-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.67
Rot. Bonds4

About methyl 3-(2,3-dimethylanilino)butanoate

methyl 3-(2,3-dimethylanilino)butanoate (PubChem CID 43536788) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 3-(2,3-dimethylanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dimethylanilino)butanoate
PubChem CID43536788
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 3-(2,3-dimethylanilino)butanoate
SMILESCOC(=O)CC(C)Nc1cccc(C)c1C
InChIInChI=1S/C13H19NO2/c1-9-6-5-7-12(11(9)3)14-10(2)8-13(15)16-4/h5-7,10,14H,8H2,1-4H3
InChIKeyMFSFOZGTYMMKTN-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3-chloro-2-methylanilino)butanoate
CID 43536622
2-(2,3-dimethylanilino)propan-1-ol
CID 21221760
ethyl 3-(3-bromo-2-methylanilino)butanoate
CID 107633896
methyl 3-(4-methoxy-2-methylanilino)butanoate
CID 62873162
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
tert-butyl N-[2-(2,3-dimethylanilino)propyl]carbamate
CID 103387317
methyl 3-(2,3-dimethylanilino)-3-oxopropanoate
CID 14278404
2-(2,3-dimethylanilino)propanoic acid
CID 13138172
methyl (3R)-3-anilinobutanoate
CID 11333008
2-(2,3-dimethylanilino)-3-methylpentanamide
CID 174388293
3-N-(2,3-dimethylphenyl)butane-1,3-diamine
CID 117027018
methyl 3-(2-methoxy-5-methylanilino)butanoate
CID 43536710

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dimethylanilino)butanoate?
The IUPAC name of methyl 3-(2,3-dimethylanilino)butanoate (CID 43536788) is methyl 3-(2,3-dimethylanilino)butanoate.
What is the SMILES notation for methyl 3-(2,3-dimethylanilino)butanoate?
The canonical SMILES for methyl 3-(2,3-dimethylanilino)butanoate is COC(=O)CC(C)Nc1cccc(C)c1C.
What is the InChIKey of methyl 3-(2,3-dimethylanilino)butanoate?
The InChIKey is MFSFOZGTYMMKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-6-5-7-12(11(9)3)14-10(2)8-13(15)16-4/h5-7,10,14H,8H2,1-4H3.
What are the key properties of methyl 3-(2,3-dimethylanilino)butanoate?
methyl 3-(2,3-dimethylanilino)butanoate has a molecular weight of 221.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dimethylanilino)butanoate is sourced from PubChem (CID 43536788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).