cyclobutyl 3-amino-4-(dimethylamino)benzoate

C13H18N2O2 — CID 62383283

IUPACcyclobutyl 3-amino-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OC2CCC2)cc1N
InChIInChI=1S/C13H18N2O2/c1-15(2)12-7-6-9(8-11(12)14)13(16)17-10-4-3-5-10/h6-8,10H,3-5,14H2,1-2H3
InChIKeyTXYPOJPVWXUIKD-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.04
Rot. Bonds3

About cyclobutyl 3-amino-4-(dimethylamino)benzoate

cyclobutyl 3-amino-4-(dimethylamino)benzoate (PubChem CID 62383283) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is cyclobutyl 3-amino-4-(dimethylamino)benzoate.

Molecular Properties

Compound Namecyclobutyl 3-amino-4-(dimethylamino)benzoate
PubChem CID62383283
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namecyclobutyl 3-amino-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OC2CCC2)cc1N
InChIInChI=1S/C13H18N2O2/c1-15(2)12-7-6-9(8-11(12)14)13(16)17-10-4-3-5-10/h6-8,10H,3-5,14H2,1-2H3
InChIKeyTXYPOJPVWXUIKD-UHFFFAOYSA-N
XLogP2.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate
CID 65375300
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cyclohexyl 5-amino-2-(dimethylamino)benzoate
CID 61308483
3-amino-N-(cyclohexylmethyl)-4-(dimethylamino)benzamide
CID 61094001
cyclopentyl 4-amino-3-[3-(dimethylamino)propoxy]benzoate
CID 93204053
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
cyclopentyl 4-amino-3-ethoxybenzoate
CID 82057553
cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate
CID 93204052
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
cyclobutyl 3,4-difluorobenzoate
CID 174934695
cyclopentyl 3,5-diamino-4-tert-butylbenzoate
CID 20514746

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-amino-4-(dimethylamino)benzoate?
The IUPAC name of cyclobutyl 3-amino-4-(dimethylamino)benzoate (CID 62383283) is cyclobutyl 3-amino-4-(dimethylamino)benzoate.
What is the SMILES notation for cyclobutyl 3-amino-4-(dimethylamino)benzoate?
The canonical SMILES for cyclobutyl 3-amino-4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OC2CCC2)cc1N.
What is the InChIKey of cyclobutyl 3-amino-4-(dimethylamino)benzoate?
The InChIKey is TXYPOJPVWXUIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15(2)12-7-6-9(8-11(12)14)13(16)17-10-4-3-5-10/h6-8,10H,3-5,14H2,1-2H3.
What are the key properties of cyclobutyl 3-amino-4-(dimethylamino)benzoate?
cyclobutyl 3-amino-4-(dimethylamino)benzoate has a molecular weight of 234.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-amino-4-(dimethylamino)benzoate is sourced from PubChem (CID 62383283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).