3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid

C18H19NO2 — CID 43635181

IUPAC3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid
SMILESCc1ccc(C2CC(Nc3cccc(C(=O)O)c3)C2)cc1
InChIInChI=1S/C18H19NO2/c1-12-5-7-13(8-6-12)15-10-17(11-15)19-16-4-2-3-14(9-16)18(20)21/h2-9,15,17,19H,10-11H2,1H3,(H,20,21)
InChIKeyRROGZXKKGKRFNA-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.05
Rot. Bonds4

About 3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid

3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid (PubChem CID 43635181) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid
PubChem CID43635181
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid
SMILESCc1ccc(C2CC(Nc3cccc(C(=O)O)c3)C2)cc1
InChIInChI=1S/C18H19NO2/c1-12-5-7-13(8-6-12)15-10-17(11-15)19-16-4-2-3-14(9-16)18(20)21/h2-9,15,17,19H,10-11H2,1H3,(H,20,21)
InChIKeyRROGZXKKGKRFNA-UHFFFAOYSA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid (CID 43635181) is 3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid is Cc1ccc(C2CC(Nc3cccc(C(=O)O)c3)C2)cc1.
What is the InChIKey of 3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid?
The InChIKey is RROGZXKKGKRFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-5-7-13(8-6-12)15-10-17(11-15)19-16-4-2-3-14(9-16)18(20)21/h2-9,15,17,19H,10-11H2,1H3,(H,20,21).
What are the key properties of 3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid?
3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid has a molecular weight of 281.36 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid is sourced from PubChem (CID 43635181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).