3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid

C19H21NO3 — CID 122035121

IUPAC3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid
SMILESCOc1cccc(C2CC(NCc3cccc(C(=O)O)c3)C2)c1
InChIInChI=1S/C19H21NO3/c1-23-18-7-3-5-14(11-18)16-9-17(10-16)20-12-13-4-2-6-15(8-13)19(21)22/h2-8,11,16-17,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyFMVXYFTUWFQSOS-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.43
Rot. Bonds6

About 3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid

3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid (PubChem CID 122035121) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid
PubChem CID122035121
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid
SMILESCOc1cccc(C2CC(NCc3cccc(C(=O)O)c3)C2)c1
InChIInChI=1S/C19H21NO3/c1-23-18-7-3-5-14(11-18)16-9-17(10-16)20-12-13-4-2-6-15(8-13)19(21)22/h2-8,11,16-17,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyFMVXYFTUWFQSOS-UHFFFAOYSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-phenylcyclobutyl)amino]methyl]benzamide
CID 43664689
3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]pentan-3-ol
CID 65107986
3-(3-methoxyphenyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclobutan-1-amine
CID 62997574
N-(2,2-dimethylbutyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 103699490
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
N-[2-[[3-(3-methoxyphenyl)cyclobutyl]amino]ethyl]methanesulfonamide
CID 43634854
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
3-methoxy-N-[(3-methoxyphenyl)methyl]cyclobutan-1-amine
CID 104587979
2-[1-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]cyclopropyl]ethanol
CID 114756110
tert-butyl N-[[3-(3-methoxyphenyl)cyclobutyl]amino]carbamate
CID 107237136
3-(3-methoxyphenyl)-N-[2-(oxolan-2-yl)ethyl]cyclobutan-1-amine
CID 61040203
3-(3-methoxyphenyl)-N-(2-methylsulfanylethyl)cyclobutan-1-amine
CID 63981363

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid (CID 122035121) is 3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid is COc1cccc(C2CC(NCc3cccc(C(=O)O)c3)C2)c1.
What is the InChIKey of 3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid?
The InChIKey is FMVXYFTUWFQSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-23-18-7-3-5-14(11-18)16-9-17(10-16)20-12-13-4-2-6-15(8-13)19(21)22/h2-8,11,16-17,20H,9-10,12H2,1H3,(H,21,22).
What are the key properties of 3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid?
3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122035121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).