ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate

C14H22N2O3 — CID 113468914

IUPACethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC)CCCO)c(N)c1
InChIInChI=1S/C14H22N2O3/c1-3-16(8-5-9-17)13-7-6-11(10-12(13)15)14(18)19-4-2/h6-7,10,17H,3-5,8-9,15H2,1-2H3
InChIKeyOBJRRZZLAKXKAL-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.65
Rot. Bonds7

About ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate

ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate (PubChem CID 113468914) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate
PubChem CID113468914
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nameethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC)CCCO)c(N)c1
InChIInChI=1S/C14H22N2O3/c1-3-16(8-5-9-17)13-7-6-11(10-12(13)15)14(18)19-4-2/h6-7,10,17H,3-5,8-9,15H2,1-2H3
InChIKeyOBJRRZZLAKXKAL-UHFFFAOYSA-N
XLogP1.65
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoate
CID 54995082
3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
CID 81105948
3-amino-4-[butyl(ethyl)amino]-N-methylbenzamide
CID 82989107
ethyl 2-amino-5-[ethyl(3-hydroxypropyl)amino]pyridine-4-carboxylate
CID 114195355
ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate
CID 61306432
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
CID 61306021
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-(dibutylamino)benzamide
CID 43448369
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018
methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
CID 61437988
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate?
The IUPAC name of ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate (CID 113468914) is ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate is CCOC(=O)c1ccc(N(CC)CCCO)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate?
The InChIKey is OBJRRZZLAKXKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-16(8-5-9-17)13-7-6-11(10-12(13)15)14(18)19-4-2/h6-7,10,17H,3-5,8-9,15H2,1-2H3.
What are the key properties of ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate?
ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate has a molecular weight of 266.34 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate is sourced from PubChem (CID 113468914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).