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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Related Compounds

3-fluoro-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43633451
3-N,3-N-dimethyl-1-N-[3-(4-methylphenyl)cyclobutyl]benzene-1,3-diamine
CID 115376368
3-(methoxymethyl)-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43672267
3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid
CID 166705821
3-chloro-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43632833
4-[[3-(4-methylphenyl)cyclobutyl]amino]phenol
CID 43742864
3-(thian-4-ylamino)benzoic acid
CID 43511387
3-bromo-N-[3-(4-bromophenyl)cyclobutyl]aniline
CID 43633547
3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43716332
[3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 143432970
3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 102823152
3-[(1-phenylpiperidin-4-yl)amino]benzoic acid
CID 164589789

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).