methyl 2-(methylamino)-4-(N-methylanilino)butanoate

C13H20N2O2 — CID 63029346

IUPACmethyl 2-(methylamino)-4-(N-methylanilino)butanoate
SMILESCNC(CCN(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C13H20N2O2/c1-14-12(13(16)17-3)9-10-15(2)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3
InChIKeyNCGSOEVYYOZFQK-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.27
Rot. Bonds6

About methyl 2-(methylamino)-4-(N-methylanilino)butanoate

methyl 2-(methylamino)-4-(N-methylanilino)butanoate (PubChem CID 63029346) has the molecular formula C13H20N2O2 and a molecular weight of 236.32 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-(N-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-(N-methylanilino)butanoate
PubChem CID63029346
Molecular FormulaC13H20N2O2
Molecular Weight236.32 g/mol
Exact Mass236.15
IUPAC Namemethyl 2-(methylamino)-4-(N-methylanilino)butanoate
SMILESCNC(CCN(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C13H20N2O2/c1-14-12(13(16)17-3)9-10-15(2)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3
InChIKeyNCGSOEVYYOZFQK-UHFFFAOYSA-N
XLogP1.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(N-methylanilino)-2-(propan-2-ylamino)butanoate
CID 63029737
methyl 4-(3-methoxy-N-methylanilino)-2-(methylamino)butanoate
CID 63055038
methyl 4-(2-methoxy-N-methylanilino)-2-(methylamino)butanoate
CID 63053805
ethyl 4-(N,3-dimethylanilino)-2-(methylamino)butanoate
CID 55144515
4-(3-fluoro-N-methylanilino)-2-(methylamino)butanamide
CID 63053993
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
4-(2-methoxy-N-methylanilino)-2-(methylamino)butanoic acid
CID 63053456
methyl 4-(N-ethyl-2-methylanilino)-2-(methylamino)butanoate
CID 63030085
methyl 4-benzylsulfanyl-2-(methylamino)butanoate
CID 55143013
4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid
CID 115220604
methyl 2-(methylamino)-4-[methyl(pentan-2-yl)amino]butanoate
CID 63055628
methyl 2-amino-4-(N,3-dimethylanilino)butanoate
CID 63053473

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-4-(N-methylanilino)butanoate?
The IUPAC name of methyl 2-(methylamino)-4-(N-methylanilino)butanoate (CID 63029346) is methyl 2-(methylamino)-4-(N-methylanilino)butanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-(N-methylanilino)butanoate?
The canonical SMILES for methyl 2-(methylamino)-4-(N-methylanilino)butanoate is CNC(CCN(C)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-4-(N-methylanilino)butanoate?
The InChIKey is NCGSOEVYYOZFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-14-12(13(16)17-3)9-10-15(2)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3.
What are the key properties of methyl 2-(methylamino)-4-(N-methylanilino)butanoate?
methyl 2-(methylamino)-4-(N-methylanilino)butanoate has a molecular weight of 236.32 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-(N-methylanilino)butanoate is sourced from PubChem (CID 63029346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).