2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride

C17H29ClN2O3 — CID 6420040

IUPAC2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride
SMILESCCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl
InChIInChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H
InChIKeyPRGUDWLMFLCODA-UHFFFAOYSA-N
MW344.88 g/mol
LogP3.37
Rot. Bonds10

About 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride

2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride (PubChem CID 6420040) has the molecular formula C17H29ClN2O3 and a molecular weight of 344.88 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride
PubChem CID6420040
Molecular FormulaC17H29ClN2O3
Molecular Weight344.88 g/mol
Exact Mass344.19
IUPAC Name2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride
SMILESCCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl
InChIInChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H
InChIKeyPRGUDWLMFLCODA-UHFFFAOYSA-N
XLogP3.37
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride (CID 6420040) is 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride is CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride?
The InChIKey is PRGUDWLMFLCODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H.
What are the key properties of 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride?
2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride has a molecular weight of 344.88 g/mol, XLogP of 3.37, 10 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-3-butoxybenzoate;hydrochloride is sourced from PubChem (CID 6420040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).