butyl 4-(diethylamino)-3-methylbenzoate

C16H25NO2 — CID 174733278

IUPACbutyl 4-(diethylamino)-3-methylbenzoate
SMILESCCCCOC(=O)c1ccc(N(CC)CC)c(C)c1
InChIInChI=1S/C16H25NO2/c1-5-8-11-19-16(18)14-9-10-15(13(4)12-14)17(6-2)7-3/h9-10,12H,5-8,11H2,1-4H3
InChIKeyBUEKJQNGKACIIH-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.80
Rot. Bonds7

About butyl 4-(diethylamino)-3-methylbenzoate

butyl 4-(diethylamino)-3-methylbenzoate (PubChem CID 174733278) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is butyl 4-(diethylamino)-3-methylbenzoate.

Molecular Properties

Compound Namebutyl 4-(diethylamino)-3-methylbenzoate
PubChem CID174733278
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namebutyl 4-(diethylamino)-3-methylbenzoate
SMILESCCCCOC(=O)c1ccc(N(CC)CC)c(C)c1
InChIInChI=1S/C16H25NO2/c1-5-8-11-19-16(18)14-9-10-15(13(4)12-14)17(6-2)7-3/h9-10,12H,5-8,11H2,1-4H3
InChIKeyBUEKJQNGKACIIH-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-fluoro-3-methylbenzoate
CID 63297434
hexyl 3,4-dimethylbenzoate
CID 91752170
1-[4-(diethylamino)-3-methylphenyl]ethanone
CID 82054352
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
nonyl 4-amino-3-methylbenzoate
CID 63450150
3-(butylamino)propyl 3,4-dimethylbenzoate
CID 82532335
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
(111C)butyl benzoate
CID 11994383
butyl 3-carbamoylbenzoate
CID 112725414
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl 4-amino-3-hydroxybenzoate
CID 10727111

Frequently Asked Questions

What is the IUPAC name of butyl 4-(diethylamino)-3-methylbenzoate?
The IUPAC name of butyl 4-(diethylamino)-3-methylbenzoate (CID 174733278) is butyl 4-(diethylamino)-3-methylbenzoate.
What is the SMILES notation for butyl 4-(diethylamino)-3-methylbenzoate?
The canonical SMILES for butyl 4-(diethylamino)-3-methylbenzoate is CCCCOC(=O)c1ccc(N(CC)CC)c(C)c1.
What is the InChIKey of butyl 4-(diethylamino)-3-methylbenzoate?
The InChIKey is BUEKJQNGKACIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-8-11-19-16(18)14-9-10-15(13(4)12-14)17(6-2)7-3/h9-10,12H,5-8,11H2,1-4H3.
What are the key properties of butyl 4-(diethylamino)-3-methylbenzoate?
butyl 4-(diethylamino)-3-methylbenzoate has a molecular weight of 263.38 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(diethylamino)-3-methylbenzoate is sourced from PubChem (CID 174733278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).