ethyl 2-amino-3,6-diethylbenzoate;hydrochloride

C13H20ClNO2 — CID 79071345

IUPACethyl 2-amino-3,6-diethylbenzoate;hydrochloride
SMILESCCOC(=O)c1c(CC)ccc(CC)c1N.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-4-9-7-8-10(5-2)12(14)11(9)13(15)16-6-3;/h7-8H,4-6,14H2,1-3H3;1H
InChIKeyMRQFKSXZEFRBAK-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-amino-3,6-diethylbenzoate;hydrochloride

ethyl 2-amino-3,6-diethylbenzoate;hydrochloride (PubChem CID 79071345) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is ethyl 2-amino-3,6-diethylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-amino-3,6-diethylbenzoate;hydrochloride
PubChem CID79071345
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Nameethyl 2-amino-3,6-diethylbenzoate;hydrochloride
SMILESCCOC(=O)c1c(CC)ccc(CC)c1N.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-4-9-7-8-10(5-2)12(14)11(9)13(15)16-6-3;/h7-8H,4-6,14H2,1-3H3;1H
InChIKeyMRQFKSXZEFRBAK-UHFFFAOYSA-N
XLogP2.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4,6-triethylbenzoate
CID 12702183
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-amino-6-iodo-3-methylbenzoate
CID 102741909
ethyl 2,3,6-trimethylbenzoate
CID 13126297
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-(aminomethyl)-6-methylbenzoate;hydrochloride
CID 121231840
ethyl 2-amino-6-hydroxybenzoate
CID 70700315

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3,6-diethylbenzoate;hydrochloride?
The IUPAC name of ethyl 2-amino-3,6-diethylbenzoate;hydrochloride (CID 79071345) is ethyl 2-amino-3,6-diethylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 2-amino-3,6-diethylbenzoate;hydrochloride?
The canonical SMILES for ethyl 2-amino-3,6-diethylbenzoate;hydrochloride is CCOC(=O)c1c(CC)ccc(CC)c1N.Cl.
What is the InChIKey of ethyl 2-amino-3,6-diethylbenzoate;hydrochloride?
The InChIKey is MRQFKSXZEFRBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-4-9-7-8-10(5-2)12(14)11(9)13(15)16-6-3;/h7-8H,4-6,14H2,1-3H3;1H.
What are the key properties of ethyl 2-amino-3,6-diethylbenzoate;hydrochloride?
ethyl 2-amino-3,6-diethylbenzoate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3,6-diethylbenzoate;hydrochloride is sourced from PubChem (CID 79071345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).