2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride

C16H29Cl3N2O3 — CID 67947052

IUPAC2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride
SMILESCCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl.Cl.Cl
InChIInChI=1S/C16H26N2O3.3ClH/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3;;;/h7-8,12H,4-6,9-11,17H2,1-3H3;3*1H
InChIKeyJOARHNHDLJHERV-UHFFFAOYSA-N
MW403.78 g/mol
LogP3.82
Rot. Bonds9

About 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride

2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride (PubChem CID 67947052) has the molecular formula C16H29Cl3N2O3 and a molecular weight of 403.78 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride
PubChem CID67947052
Molecular FormulaC16H29Cl3N2O3
Molecular Weight403.78 g/mol
Exact Mass402.12
IUPAC Name2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride
SMILESCCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl.Cl.Cl
InChIInChI=1S/C16H26N2O3.3ClH/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3;;;/h7-8,12H,4-6,9-11,17H2,1-3H3;3*1H
InChIKeyJOARHNHDLJHERV-UHFFFAOYSA-N
XLogP3.82
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 53.82
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 3-amino-4-propoxybenzoate;trihydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride (CID 67947052) is 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride is CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl.Cl.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride?
The InChIKey is JOARHNHDLJHERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3.3ClH/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3;;;/h7-8,12H,4-6,9-11,17H2,1-3H3;3*1H.
What are the key properties of 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride?
2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride has a molecular weight of 403.78 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride is sourced from PubChem (CID 67947052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).