1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid

C15H21NO2 — CID 116958928

IUPAC1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCNC(c1cc(C)ccc1C)C1(C(=O)O)CCC1
InChIInChI=1S/C15H21NO2/c1-10-5-6-11(2)12(9-10)13(16-3)15(14(17)18)7-4-8-15/h5-6,9,13,16H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyWYMKOUDMWUKLIK-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.82
Rot. Bonds4

About 1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid

1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 116958928) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID116958928
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCNC(c1cc(C)ccc1C)C1(C(=O)O)CCC1
InChIInChI=1S/C15H21NO2/c1-10-5-6-11(2)12(9-10)13(16-3)15(14(17)18)7-4-8-15/h5-6,9,13,16H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyWYMKOUDMWUKLIK-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclopropyl]methanol
CID 116958233
1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943053
1-[(2,5-dimethylphenyl)-(methylamino)methyl]-N,N-dimethylcyclopentan-1-amine
CID 79070605
3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959372
methyl 1-[methylamino-(2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116959124
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937
1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958973
3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid
CID 116912879
1-[(4-fluorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958929
1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid
CID 116921810
1-[(4-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958932
1-[methylamino(1H-pyrrol-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 116958953

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid (CID 116958928) is 1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid is CNC(c1cc(C)ccc1C)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is WYMKOUDMWUKLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-5-6-11(2)12(9-10)13(16-3)15(14(17)18)7-4-8-15/h5-6,9,13,16H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116958928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).