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

C17H28N2O3 — CID 4633

IUPAC2-(diethylamino)ethyl 4-amino-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
InChIInChI=1S/C17H28N2O3/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
InChIKeyCMHHMUWAYWTMGS-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.95
Rot. Bonds10

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

2-(diethylamino)ethyl 4-amino-3-butoxybenzoate (PubChem CID 4633) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-amino-3-butoxybenzoate
PubChem CID4633
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name2-(diethylamino)ethyl 4-amino-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
InChIInChI=1S/C17H28N2O3/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
InChIKeyCMHHMUWAYWTMGS-UHFFFAOYSA-N
XLogP2.95
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.95
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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Related Compounds

Propoxycaine
CID 6843
Proparacaine
CID 4935
Proparacaine Hydrochloride
CID 517321
Oxybuprocaine Hydrochloride
CID 6420040
Propoxycaine Hydrochloride
CID 11078
(1-Butylpiperidin-4-yl)methyl 4-Amino-3-(fluoromethoxy)-benzoate
CID 49783420
(1-Butylpiperidin-4-yl)methyl 4-Amino-3-(2-fluoroethoxy)-benzoate
CID 49783421
B-5354a
CID 9905128
Metabutoxycaine
CID 19247
2486-69-3
CID 288057
(1-Butylpiperidin-4-yl)methyl 4-Amino-3-methoxybenzoate
CID 49783415
(1-Propylpiperidin-4-yl)methyl 4-amino-3-methoxybenzoate
CID 49783417

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate (CID 4633) is 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate is CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.
What is the InChIKey of 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate?
The InChIKey is CMHHMUWAYWTMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/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.
What are the key properties of 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate?
2-(diethylamino)ethyl 4-amino-3-butoxybenzoate has a molecular weight of 308.42 g/mol, XLogP of 2.95, 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 is sourced from PubChem (CID 4633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).