3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid

C13H17NO2 — CID 117027705

IUPAC3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(CNC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO2/c1-9-2-4-10(5-3-9)8-14-12-6-11(7-12)13(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,15,16)
InChIKeyAJBDZROWSLUFSH-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.95
Rot. Bonds4

About 3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid

3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid (PubChem CID 117027705) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid
PubChem CID117027705
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(CNC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO2/c1-9-2-4-10(5-3-9)8-14-12-6-11(7-12)13(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,15,16)
InChIKeyAJBDZROWSLUFSH-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid (CID 117027705) is 3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid is Cc1ccc(CNC2CC(C(=O)O)C2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is AJBDZROWSLUFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-2-4-10(5-3-9)8-14-12-6-11(7-12)13(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid?
3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117027705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).