methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate

C13H18N2O2 — CID 80559743

IUPACmethyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC1CC(N)C1
InChIInChI=1S/C13H18N2O2/c1-8-3-4-12(11(5-8)13(16)17-2)15-10-6-9(14)7-10/h3-5,9-10,15H,6-7,14H2,1-2H3
InChIKeyOWXCQPHPAWGQMU-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.68
Rot. Bonds3

About methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate

methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate (PubChem CID 80559743) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate
PubChem CID80559743
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namemethyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC1CC(N)C1
InChIInChI=1S/C13H18N2O2/c1-8-3-4-12(11(5-8)13(16)17-2)15-10-6-9(14)7-10/h3-5,9-10,15H,6-7,14H2,1-2H3
InChIKeyOWXCQPHPAWGQMU-UHFFFAOYSA-N
XLogP1.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate
CID 80559754
1-N-(2-methoxy-5-methylphenyl)cyclobutane-1,3-diamine
CID 80559082
5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide
CID 107929277
methyl 5-methyl-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
CID 79907438
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate
CID 64767203
methyl 2-[(4-aminooxolane-3-carbonyl)amino]-5-methylbenzoate
CID 66240421
methyl 2-(2,3-dihydro-1H-inden-1-ylamino)-5-methylbenzoate
CID 43679244
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
methyl 5-methyl-2-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655467
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate?
The IUPAC name of methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate (CID 80559743) is methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NC1CC(N)C1.
What is the InChIKey of methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate?
The InChIKey is OWXCQPHPAWGQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8-3-4-12(11(5-8)13(16)17-2)15-10-6-9(14)7-10/h3-5,9-10,15H,6-7,14H2,1-2H3.
What are the key properties of methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate?
methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate has a molecular weight of 234.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate is sourced from PubChem (CID 80559743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).