2-butoxyethyl 4-(diethylaminomethyl)benzoate

C18H29NO3 — CID 100611648

IUPAC2-butoxyethyl 4-(diethylaminomethyl)benzoate
SMILESCCCCOCCOC(=O)c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C18H29NO3/c1-4-7-12-21-13-14-22-18(20)17-10-8-16(9-11-17)15-19(5-2)6-3/h8-11H,4-7,12-15H2,1-3H3
InChIKeyRPUASVJKSJZDIP-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.50
Rot. Bonds11

About 2-butoxyethyl 4-(diethylaminomethyl)benzoate

2-butoxyethyl 4-(diethylaminomethyl)benzoate (PubChem CID 100611648) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 2-butoxyethyl 4-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name2-butoxyethyl 4-(diethylaminomethyl)benzoate
PubChem CID100611648
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name2-butoxyethyl 4-(diethylaminomethyl)benzoate
SMILESCCCCOCCOC(=O)c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C18H29NO3/c1-4-7-12-21-13-14-22-18(20)17-10-8-16(9-11-17)15-19(5-2)6-3/h8-11H,4-7,12-15H2,1-3H3
InChIKeyRPUASVJKSJZDIP-UHFFFAOYSA-N
XLogP3.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
2-butoxyethyl 4-nitrobenzoate
CID 3018330
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(hydroxymethyl)benzoate
CID 54464600
2-(4-methylpentoxy)ethyl 4-propylbenzoate
CID 140608691
2-butoxyethyl 6-bromopyridine-3-carboxylate
CID 66462585

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 4-(diethylaminomethyl)benzoate?
The IUPAC name of 2-butoxyethyl 4-(diethylaminomethyl)benzoate (CID 100611648) is 2-butoxyethyl 4-(diethylaminomethyl)benzoate.
What is the SMILES notation for 2-butoxyethyl 4-(diethylaminomethyl)benzoate?
The canonical SMILES for 2-butoxyethyl 4-(diethylaminomethyl)benzoate is CCCCOCCOC(=O)c1ccc(CN(CC)CC)cc1.
What is the InChIKey of 2-butoxyethyl 4-(diethylaminomethyl)benzoate?
The InChIKey is RPUASVJKSJZDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-4-7-12-21-13-14-22-18(20)17-10-8-16(9-11-17)15-19(5-2)6-3/h8-11H,4-7,12-15H2,1-3H3.
What are the key properties of 2-butoxyethyl 4-(diethylaminomethyl)benzoate?
2-butoxyethyl 4-(diethylaminomethyl)benzoate has a molecular weight of 307.43 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 4-(diethylaminomethyl)benzoate is sourced from PubChem (CID 100611648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).