2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride

C16H27ClN2O3 — CID 11078

IUPAC2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride
SMILESCCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl
InChIInChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H
InChIKeyGITPCGSPKUQZTE-UHFFFAOYSA-N
MW330.86 g/mol
LogP2.98
Rot. Bonds9

About 2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride

2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride (PubChem CID 11078) has the molecular formula C16H27ClN2O3 and a molecular weight of 330.86 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride
PubChem CID11078
Molecular FormulaC16H27ClN2O3
Molecular Weight330.86 g/mol
Exact Mass330.17
IUPAC Name2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride
SMILESCCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl
InChIInChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H
InChIKeyGITPCGSPKUQZTE-UHFFFAOYSA-N
XLogP2.98
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride (CID 11078) is 2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride is CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride?
The InChIKey is GITPCGSPKUQZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H.
What are the key properties of 2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride?
2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride has a molecular weight of 330.86 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride is sourced from PubChem (CID 11078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).