cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate

C14H20N2O2 — CID 65459983

IUPACcyclobutylmethyl 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OCC1CCC1
InChIInChI=1S/C14H20N2O2/c1-16(2)13-7-6-11(15)8-12(13)14(17)18-9-10-4-3-5-10/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyNZUNRWDNHAWNCN-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.29
Rot. Bonds4

About cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate

cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate (PubChem CID 65459983) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Namecyclobutylmethyl 5-amino-2-(dimethylamino)benzoate
PubChem CID65459983
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namecyclobutylmethyl 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OCC1CCC1
InChIInChI=1S/C14H20N2O2/c1-16(2)13-7-6-11(15)8-12(13)14(17)18-9-10-4-3-5-10/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyNZUNRWDNHAWNCN-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 5-amino-2-(dimethylamino)benzoate
CID 61308483
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61489001
2-fluoroethyl 5-amino-2-(dimethylamino)benzoate
CID 80695629
cyclopentylmethyl 4-amino-2-hydroxybenzoate
CID 66323288
(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate
CID 61308311
cyclohexylmethyl 4-amino-2-fluorobenzoate
CID 55125027
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
ethyl 5-amino-2-[cyclohexyl(ethyl)amino]benzoate
CID 61307078
5-amino-N-cyclopropyl-2-(dimethylamino)-N-ethylbenzamide
CID 61095548
[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61321626
(2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate
CID 61323521

Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate (CID 65459983) is cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate is CN(C)c1ccc(N)cc1C(=O)OCC1CCC1.
What is the InChIKey of cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate?
The InChIKey is NZUNRWDNHAWNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-16(2)13-7-6-11(15)8-12(13)14(17)18-9-10-4-3-5-10/h6-8,10H,3-5,9,15H2,1-2H3.
What are the key properties of cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate?
cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate has a molecular weight of 248.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 65459983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).