3-[1-cyclopropylethyl(methyl)amino]benzoic acid

C13H17NO2 — CID 102822708

IUPAC3-[1-cyclopropylethyl(methyl)amino]benzoic acid
SMILESCC(C1CC1)N(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-9(10-6-7-10)14(2)12-5-3-4-11(8-12)13(15)16/h3-5,8-10H,6-7H2,1-2H3,(H,15,16)
InChIKeyFMEDLKQWAYBWIO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.62
Rot. Bonds4

About 3-[1-cyclopropylethyl(methyl)amino]benzoic acid

3-[1-cyclopropylethyl(methyl)amino]benzoic acid (PubChem CID 102822708) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[1-cyclopropylethyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[1-cyclopropylethyl(methyl)amino]benzoic acid
PubChem CID102822708
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[1-cyclopropylethyl(methyl)amino]benzoic acid
SMILESCC(C1CC1)N(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-9(10-6-7-10)14(2)12-5-3-4-11(8-12)13(15)16/h3-5,8-10H,6-7H2,1-2H3,(H,15,16)
InChIKeyFMEDLKQWAYBWIO-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclopropylethyl(methyl)amino]benzoic acid?
The IUPAC name of 3-[1-cyclopropylethyl(methyl)amino]benzoic acid (CID 102822708) is 3-[1-cyclopropylethyl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-[1-cyclopropylethyl(methyl)amino]benzoic acid?
The canonical SMILES for 3-[1-cyclopropylethyl(methyl)amino]benzoic acid is CC(C1CC1)N(C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-cyclopropylethyl(methyl)amino]benzoic acid?
The InChIKey is FMEDLKQWAYBWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(10-6-7-10)14(2)12-5-3-4-11(8-12)13(15)16/h3-5,8-10H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[1-cyclopropylethyl(methyl)amino]benzoic acid?
3-[1-cyclopropylethyl(methyl)amino]benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclopropylethyl(methyl)amino]benzoic acid is sourced from PubChem (CID 102822708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).