ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate

C14H22N2O4 — CID 82785489

IUPACethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)CC(O)COC)c1
InChIInChI=1S/C14H22N2O4/c1-4-20-14(18)10-5-6-12(15)13(7-10)16(2)8-11(17)9-19-3/h5-7,11,17H,4,8-9,15H2,1-3H3
InChIKeyAKQWDABEHXATQK-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.89
Rot. Bonds7

About ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate

ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate (PubChem CID 82785489) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate
PubChem CID82785489
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nameethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)CC(O)COC)c1
InChIInChI=1S/C14H22N2O4/c1-4-20-14(18)10-5-6-12(15)13(7-10)16(2)8-11(17)9-19-3/h5-7,11,17H,4,8-9,15H2,1-3H3
InChIKeyAKQWDABEHXATQK-UHFFFAOYSA-N
XLogP0.89
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
1-(2-amino-N,4,5-trimethylanilino)-3-methoxypropan-2-ol
CID 114281243
ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
CID 82785823
ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663470
ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 82795723
ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674
ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate
CID 148571912
methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
CID 82795630
methyl 4-amino-3-[ethyl(1-methoxypropan-2-yl)amino]benzoate
CID 82785013
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
CID 82777016
ethyl 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-3-carboxylate
CID 54999147

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate?
The IUPAC name of ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate (CID 82785489) is ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate is CCOC(=O)c1ccc(N)c(N(C)CC(O)COC)c1.
What is the InChIKey of ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate?
The InChIKey is AKQWDABEHXATQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-20-14(18)10-5-6-12(15)13(7-10)16(2)8-11(17)9-19-3/h5-7,11,17H,4,8-9,15H2,1-3H3.
What are the key properties of ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate?
ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate has a molecular weight of 282.34 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate is sourced from PubChem (CID 82785489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).