ethyl 4-[2-(methylamino)propyl]benzoate

C13H19NO2 — CID 70900098

IUPACethyl 4-[2-(methylamino)propyl]benzoate
SMILESCCOC(=O)c1ccc(CC(C)NC)cc1
InChIInChI=1S/C13H19NO2/c1-4-16-13(15)12-7-5-11(6-8-12)9-10(2)14-3/h5-8,10,14H,4,9H2,1-3H3
InChIKeyLFMADGABWLWHNZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.01
Rot. Bonds5

About ethyl 4-[2-(methylamino)propyl]benzoate

ethyl 4-[2-(methylamino)propyl]benzoate (PubChem CID 70900098) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 4-[2-(methylamino)propyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(methylamino)propyl]benzoate
PubChem CID70900098
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 4-[2-(methylamino)propyl]benzoate
SMILESCCOC(=O)c1ccc(CC(C)NC)cc1
InChIInChI=1S/C13H19NO2/c1-4-16-13(15)12-7-5-11(6-8-12)9-10(2)14-3/h5-8,10,14H,4,9H2,1-3H3
InChIKeyLFMADGABWLWHNZ-UHFFFAOYSA-N
XLogP2.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[4-(2-aminopropyl)phenyl]benzoate
CID 14368632
ethyl 2-[4-[2-(methylamino)propyl]phenoxy]acetate
CID 113322952
ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate
CID 139211043
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 2-[4-[2-(methylamino)propyl]phenoxy]pentanoate
CID 83035105
ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate
CID 165350906
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 4-(1-aminopropan-2-ylamino)benzoate
CID 103387755

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(methylamino)propyl]benzoate?
The IUPAC name of ethyl 4-[2-(methylamino)propyl]benzoate (CID 70900098) is ethyl 4-[2-(methylamino)propyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(methylamino)propyl]benzoate?
The canonical SMILES for ethyl 4-[2-(methylamino)propyl]benzoate is CCOC(=O)c1ccc(CC(C)NC)cc1.
What is the InChIKey of ethyl 4-[2-(methylamino)propyl]benzoate?
The InChIKey is LFMADGABWLWHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-16-13(15)12-7-5-11(6-8-12)9-10(2)14-3/h5-8,10,14H,4,9H2,1-3H3.
What are the key properties of ethyl 4-[2-(methylamino)propyl]benzoate?
ethyl 4-[2-(methylamino)propyl]benzoate has a molecular weight of 221.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(methylamino)propyl]benzoate is sourced from PubChem (CID 70900098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).