3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid

C15H21NO2 — CID 117042949

IUPAC3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(CN(C)C2CC(C(=O)O)C2)cc1C
InChIInChI=1S/C15H21NO2/c1-10-4-5-12(6-11(10)2)9-16(3)14-7-13(8-14)15(17)18/h4-6,13-14H,7-9H2,1-3H3,(H,17,18)
InChIKeyHBXWDVOGSJNHBN-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.60
Rot. Bonds4

About 3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid

3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid (PubChem CID 117042949) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
PubChem CID117042949
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(CN(C)C2CC(C(=O)O)C2)cc1C
InChIInChI=1S/C15H21NO2/c1-10-4-5-12(6-11(10)2)9-16(3)14-7-13(8-14)15(17)18/h4-6,13-14H,7-9H2,1-3H3,(H,17,18)
InChIKeyHBXWDVOGSJNHBN-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid
CID 117042985
3-[benzyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117038263
3-[(4-fluorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
CID 117042951
3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid
CID 117043007
4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120330
1-[(3,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181912
N-[(3,4-dimethylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166333
4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 119186302
3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid
CID 123703075
3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid
CID 117043036
3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122018759
3-[(4-fluoro-2-methylbenzoyl)-methylamino]cyclobutane-1-carboxylic acid
CID 154763620

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid (CID 117042949) is 3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid is Cc1ccc(CN(C)C2CC(C(=O)O)C2)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is HBXWDVOGSJNHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-4-5-12(6-11(10)2)9-16(3)14-7-13(8-14)15(17)18/h4-6,13-14H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid?
3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117042949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).