2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid

C15H21NO2 — CID 107402214

IUPAC2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid
SMILESCCN(CC1CCC1)c1c(C)cccc1C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-16(10-12-7-5-8-12)14-11(2)6-4-9-13(14)15(17)18/h4,6,9,12H,3,5,7-8,10H2,1-2H3,(H,17,18)
InChIKeyCQXHAEUNZABPST-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.32
Rot. Bonds5

About 2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid

2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid (PubChem CID 107402214) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid
PubChem CID107402214
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid
SMILESCCN(CC1CCC1)c1c(C)cccc1C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-16(10-12-7-5-8-12)14-11(2)6-4-9-13(14)15(17)18/h4,6,9,12H,3,5,7-8,10H2,1-2H3,(H,17,18)
InChIKeyCQXHAEUNZABPST-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107112201
2-[cyclobutylmethyl(ethyl)carbamoyl]benzoic acid
CID 107397528
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988
4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid
CID 107399503
4-[cyclobutylmethyl(ethyl)amino]pyridine-3-carboxylic acid
CID 107399152
ethyl 3-amino-2-[cyclopropylmethyl(ethyl)amino]benzoate
CID 112579017
3-[cyclopropylmethyl(ethyl)amino]benzoic acid
CID 102823020
2-[cyclopentyl(3-methylbutyl)amino]-3-methylbenzoic acid
CID 107112300
1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid
CID 107399143
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107400204
4-[cyclopropylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937637
2-[[cyclopropylmethyl(ethyl)amino]methyl]benzoic acid
CID 63956833

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid (CID 107402214) is 2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid is CCN(CC1CCC1)c1c(C)cccc1C(=O)O.
What is the InChIKey of 2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid?
The InChIKey is CQXHAEUNZABPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-16(10-12-7-5-8-12)14-11(2)6-4-9-13(14)15(17)18/h4,6,9,12H,3,5,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid?
2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 107402214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).