3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid

C14H19NO2 — CID 117042985

IUPAC3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cccc(CN(C)C2CC(C(=O)O)C2)c1
InChIInChI=1S/C14H19NO2/c1-10-4-3-5-11(6-10)9-15(2)13-7-12(8-13)14(16)17/h3-6,12-13H,7-9H2,1-2H3,(H,16,17)
InChIKeyBRVYBRFEKBQYIZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.29
Rot. Bonds4

About 3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid

3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 117042985) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid
PubChem CID117042985
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cccc(CN(C)C2CC(C(=O)O)C2)c1
InChIInChI=1S/C14H19NO2/c1-10-4-3-5-11(6-10)9-15(2)13-7-12(8-13)14(16)17/h3-6,12-13H,7-9H2,1-2H3,(H,16,17)
InChIKeyBRVYBRFEKBQYIZ-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid (CID 117042985) is 3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid is Cc1cccc(CN(C)C2CC(C(=O)O)C2)c1.
What is the InChIKey of 3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is BRVYBRFEKBQYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-4-3-5-11(6-10)9-15(2)13-7-12(8-13)14(16)17/h3-6,12-13H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid?
3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 233.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117042985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).