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

C17H28N2O3 — CID 19247

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IUPAC2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
SMILESCCCCOc1c(N)cccc1C(=O)OCCN(CC)CC
InChIInChI=1S/C17H28N2O3/c1-4-7-12-21-16-14(9-8-10-15(16)18)17(20)22-13-11-19(5-2)6-3/h8-10H,4-7,11-13,18H2,1-3H3
InChIKeyLJQWYEFHNLTPBZ-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.95
Rot. Bonds10

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

2-(diethylamino)ethyl 3-amino-2-butoxybenzoate (PubChem CID 19247) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-amino-2-butoxybenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
PubChem CID19247
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
SMILESCCCCOc1c(N)cccc1C(=O)OCCN(CC)CC
InChIInChI=1S/C17H28N2O3/c1-4-7-12-21-16-14(9-8-10-15(16)18)17(20)22-13-11-19(5-2)6-3/h8-10H,4-7,11-13,18H2,1-3H3
InChIKeyLJQWYEFHNLTPBZ-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

1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841851
2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate
CID 24841866
1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate
CID 156583233
bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate
CID 71441917
2-(diethylamino)ethyl 2-amino-3-butylbenzoate
CID 174487618
2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 6421402
methyl 3-amino-2-(2-butoxyethoxy)benzoate
CID 112579697
3-amino-2-pentoxybenzoic acid
CID 112579762
3-amino-2-nonoxybenzamide
CID 107873437
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
CID 23423702
2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841871

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-amino-2-butoxybenzoate?
The IUPAC name of 2-(diethylamino)ethyl 3-amino-2-butoxybenzoate (CID 19247) is 2-(diethylamino)ethyl 3-amino-2-butoxybenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 3-amino-2-butoxybenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 3-amino-2-butoxybenzoate is CCCCOc1c(N)cccc1C(=O)OCCN(CC)CC.
What is the InChIKey of 2-(diethylamino)ethyl 3-amino-2-butoxybenzoate?
The InChIKey is LJQWYEFHNLTPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-7-12-21-16-14(9-8-10-15(16)18)17(20)22-13-11-19(5-2)6-3/h8-10H,4-7,11-13,18H2,1-3H3.
What are the key properties of 2-(diethylamino)ethyl 3-amino-2-butoxybenzoate?
2-(diethylamino)ethyl 3-amino-2-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 3-amino-2-butoxybenzoate is sourced from PubChem (CID 19247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).