ethane;pentan-3-yl 4-(dimethylamino)benzoate

C16H27NO2 — CID 142196219

IUPACethane;pentan-3-yl 4-(dimethylamino)benzoate
SMILESCC.CCC(CC)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H21NO2.C2H6/c1-5-13(6-2)17-14(16)11-7-9-12(10-8-11)15(3)4;1-2/h7-10,13H,5-6H2,1-4H3;1-2H3
InChIKeyNOEVDRJYVKNBTA-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.12
Rot. Bonds5

About ethane;pentan-3-yl 4-(dimethylamino)benzoate

ethane;pentan-3-yl 4-(dimethylamino)benzoate (PubChem CID 142196219) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethane;pentan-3-yl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Nameethane;pentan-3-yl 4-(dimethylamino)benzoate
PubChem CID142196219
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethane;pentan-3-yl 4-(dimethylamino)benzoate
SMILESCC.CCC(CC)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H21NO2.C2H6/c1-5-13(6-2)17-14(16)11-7-9-12(10-8-11)15(3)4;1-2/h7-10,13H,5-6H2,1-4H3;1-2H3
InChIKeyNOEVDRJYVKNBTA-UHFFFAOYSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 90396441
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
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4-ethyloctan-2-yl 4-(dimethylamino)benzoate
CID 91100903
pentan-3-yl 4-nitrobenzoate
CID 91720901
2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate
CID 156726688
1-hydroxybutan-2-yl 4-hydroxybenzoate
CID 175013058
propan-2-yl 4-(dipropylamino)benzoate
CID 139770172
CID 70858409
CID 70858409
[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate
CID 1296728
trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
CID 54262739
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-(dimethylamino)benzoate
CID 174814731

Frequently Asked Questions

What is the IUPAC name of ethane;pentan-3-yl 4-(dimethylamino)benzoate?
The IUPAC name of ethane;pentan-3-yl 4-(dimethylamino)benzoate (CID 142196219) is ethane;pentan-3-yl 4-(dimethylamino)benzoate.
What is the SMILES notation for ethane;pentan-3-yl 4-(dimethylamino)benzoate?
The canonical SMILES for ethane;pentan-3-yl 4-(dimethylamino)benzoate is CC.CCC(CC)OC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of ethane;pentan-3-yl 4-(dimethylamino)benzoate?
The InChIKey is NOEVDRJYVKNBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C2H6/c1-5-13(6-2)17-14(16)11-7-9-12(10-8-11)15(3)4;1-2/h7-10,13H,5-6H2,1-4H3;1-2H3.
What are the key properties of ethane;pentan-3-yl 4-(dimethylamino)benzoate?
ethane;pentan-3-yl 4-(dimethylamino)benzoate has a molecular weight of 265.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pentan-3-yl 4-(dimethylamino)benzoate is sourced from PubChem (CID 142196219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).