3-[2-[acetyl(methyl)amino]ethyl]benzoic acid

C12H15NO3 — CID 167729941

IUPAC3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
SMILESCC(=O)N(C)CCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-9(14)13(2)7-6-10-4-3-5-11(8-10)12(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyXCBGZIMWMHLUOR-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.41
Rot. Bonds4

About 3-[2-[acetyl(methyl)amino]ethyl]benzoic acid

3-[2-[acetyl(methyl)amino]ethyl]benzoic acid (PubChem CID 167729941) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[2-[acetyl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
PubChem CID167729941
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
SMILESCC(=O)N(C)CCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-9(14)13(2)7-6-10-4-3-5-11(8-10)12(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyXCBGZIMWMHLUOR-UHFFFAOYSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid
CID 174465820
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid
CID 167721005
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
N-[2-(3-methoxyphenyl)ethyl]-N-methylacetamide
CID 115191366
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid
CID 164666862
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
3-ethylbenzoic acid;propane
CID 177324794
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949

Frequently Asked Questions

What is the IUPAC name of 3-[2-[acetyl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[acetyl(methyl)amino]ethyl]benzoic acid (CID 167729941) is 3-[2-[acetyl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[acetyl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[acetyl(methyl)amino]ethyl]benzoic acid is CC(=O)N(C)CCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[acetyl(methyl)amino]ethyl]benzoic acid?
The InChIKey is XCBGZIMWMHLUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(14)13(2)7-6-10-4-3-5-11(8-10)12(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-[acetyl(methyl)amino]ethyl]benzoic acid?
3-[2-[acetyl(methyl)amino]ethyl]benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[acetyl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 167729941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).