methyl 2-[(N,3-dimethylanilino)methyl]butanoate

C14H21NO2 — CID 115253087

IUPACmethyl 2-[(N,3-dimethylanilino)methyl]butanoate
SMILESCCC(CN(C)c1cccc(C)c1)C(=O)OC
InChIInChI=1S/C14H21NO2/c1-5-12(14(16)17-4)10-15(3)13-8-6-7-11(2)9-13/h6-9,12H,5,10H2,1-4H3
InChIKeyHIGXREGKEPVTOH-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-[(N,3-dimethylanilino)methyl]butanoate

methyl 2-[(N,3-dimethylanilino)methyl]butanoate (PubChem CID 115253087) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-[(N,3-dimethylanilino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(N,3-dimethylanilino)methyl]butanoate
PubChem CID115253087
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-[(N,3-dimethylanilino)methyl]butanoate
SMILESCCC(CN(C)c1cccc(C)c1)C(=O)OC
InChIInChI=1S/C14H21NO2/c1-5-12(14(16)17-4)10-15(3)13-8-6-7-11(2)9-13/h6-9,12H,5,10H2,1-4H3
InChIKeyHIGXREGKEPVTOH-UHFFFAOYSA-N
XLogP2.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate
CID 115253052
methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate
CID 115253055
methyl 2-amino-4-(N,3-dimethylanilino)butanoate
CID 63053473
methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate
CID 115253064
methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate
CID 63053650
methyl 2-[[methyl(pyridin-2-yl)amino]methyl]butanoate
CID 115253091
ethyl 4-(N,3-dimethylanilino)-2-(methylamino)butanoate
CID 55144515
3-(N,3-dimethylanilino)-2-(ethylamino)propan-1-ol
CID 64789932
2-[(3-bromo-N-methylanilino)methyl]butanoic acid
CID 115249853
1-amino-3-(N,3-dimethylanilino)propan-2-one
CID 83818168
4-amino-3-methoxy-N-methyl-N-(3-methylphenyl)butanamide
CID 103155733
2-amino-N-methyl-N-(3-methylphenyl)acetamide
CID 28794377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(N,3-dimethylanilino)methyl]butanoate?
The IUPAC name of methyl 2-[(N,3-dimethylanilino)methyl]butanoate (CID 115253087) is methyl 2-[(N,3-dimethylanilino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(N,3-dimethylanilino)methyl]butanoate?
The canonical SMILES for methyl 2-[(N,3-dimethylanilino)methyl]butanoate is CCC(CN(C)c1cccc(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(N,3-dimethylanilino)methyl]butanoate?
The InChIKey is HIGXREGKEPVTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-12(14(16)17-4)10-15(3)13-8-6-7-11(2)9-13/h6-9,12H,5,10H2,1-4H3.
What are the key properties of methyl 2-[(N,3-dimethylanilino)methyl]butanoate?
methyl 2-[(N,3-dimethylanilino)methyl]butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(N,3-dimethylanilino)methyl]butanoate is sourced from PubChem (CID 115253087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).