1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid

C15H21NO2 — CID 115246413

IUPAC1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(NCC2(C(=O)O)CCC2)c(C)c1C
InChIInChI=1S/C15H21NO2/c1-10-5-6-13(12(3)11(10)2)16-9-15(14(17)18)7-4-8-15/h5-6,16H,4,7-9H2,1-3H3,(H,17,18)
InChIKeyHJOFFUBZFXWLTJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.28
Rot. Bonds4

About 1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid

1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 115246413) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid
PubChem CID115246413
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(NCC2(C(=O)O)CCC2)c(C)c1C
InChIInChI=1S/C15H21NO2/c1-10-5-6-13(12(3)11(10)2)16-9-15(14(17)18)7-4-8-15/h5-6,16H,4,7-9H2,1-3H3,(H,17,18)
InChIKeyHJOFFUBZFXWLTJ-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(2,3,4-trimethylanilino)methyl]cyclopropyl]methanol
CID 115243291
N-[[1-(aminomethyl)cyclobutyl]methyl]-2,3,4-trimethylaniline
CID 115245654
2,3,4-trimethyl-N-[[1-(methylaminomethyl)cyclobutyl]methyl]aniline
CID 115246081
1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242747
1-[(2,3,5,6-tetramethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242711
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246521
1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115445689
1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890256
1-[(2-carbamoyl-5-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433325
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
1-[[(2-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311040

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid (CID 115246413) is 1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid is Cc1ccc(NCC2(C(=O)O)CCC2)c(C)c1C.
What is the InChIKey of 1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is HJOFFUBZFXWLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-5-6-13(12(3)11(10)2)16-9-15(14(17)18)7-4-8-15/h5-6,16H,4,7-9H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid?
1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115246413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).