2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride

C17H28ClNO2 — CID 2929493

IUPAC2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-6-18(7-2)12-13-20-16(19)14-8-10-15(11-9-14)17(3,4)5;/h8-11H,6-7,12-13H2,1-5H3;1H
InChIKeyIQURLTAHOIPNST-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.90
Rot. Bonds6

About 2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride

2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride (PubChem CID 2929493) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
PubChem CID2929493
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-6-18(7-2)12-13-20-16(19)14-8-10-15(11-9-14)17(3,4)5;/h8-11H,6-7,12-13H2,1-5H3;1H
InChIKeyIQURLTAHOIPNST-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride;hydrochloride
CID 3073386
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
2-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethoxy]ethyl 4-aminobenzoate;hydrochloride
CID 131884291
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride
CID 11756955
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride
CID 2928394
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
CID 138319577
2-(diethylamino)ethyl 4-aminobenzoate azide
CID 20841990
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride
CID 54603044

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride (CID 2929493) is 2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride is CCN(CC)CCOC(=O)c1ccc(C(C)(C)C)cc1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride?
The InChIKey is IQURLTAHOIPNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.ClH/c1-6-18(7-2)12-13-20-16(19)14-8-10-15(11-9-14)17(3,4)5;/h8-11H,6-7,12-13H2,1-5H3;1H.
What are the key properties of 2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride?
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride has a molecular weight of 313.87 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride is sourced from PubChem (CID 2929493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).