ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate

C16H26N2O3 — CID 82777016

IUPACethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(CCO)C(CC)CC)c1
InChIInChI=1S/C16H26N2O3/c1-4-13(5-2)18(9-10-19)15-11-12(7-8-14(15)17)16(20)21-6-3/h7-8,11,13,19H,4-6,9-10,17H2,1-3H3
InChIKeyVUIIUBSFPOZTDY-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.43
Rot. Bonds8

About ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate

ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate (PubChem CID 82777016) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
PubChem CID82777016
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nameethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(CCO)C(CC)CC)c1
InChIInChI=1S/C16H26N2O3/c1-4-13(5-2)18(9-10-19)15-11-12(7-8-14(15)17)16(20)21-6-3/h7-8,11,13,19H,4-6,9-10,17H2,1-3H3
InChIKeyVUIIUBSFPOZTDY-UHFFFAOYSA-N
XLogP2.43
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.43
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 4-amino-3-[methyl(3-methylbutyl)amino]benzoate
CID 82785472
ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674
ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663470
methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
CID 82786040
ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 82795723
ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate
CID 148571912
ethyl 3-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoate
CID 54995082
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
CID 82785823
ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate
CID 113468914
ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate
CID 82785489
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate?
The IUPAC name of ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate (CID 82777016) is ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate is CCOC(=O)c1ccc(N)c(N(CCO)C(CC)CC)c1.
What is the InChIKey of ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate?
The InChIKey is VUIIUBSFPOZTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-13(5-2)18(9-10-19)15-11-12(7-8-14(15)17)16(20)21-6-3/h7-8,11,13,19H,4-6,9-10,17H2,1-3H3.
What are the key properties of ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate?
ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate has a molecular weight of 294.40 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate is sourced from PubChem (CID 82777016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).