tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium

C15H24NO2+ — CID 2111524

IUPACtert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium
SMILESCc1cccc(C(=O)OCC[NH+](C)C(C)(C)C)c1
InChIInChI=1S/C15H23NO2/c1-12-7-6-8-13(11-12)14(17)18-10-9-16(5)15(2,3)4/h6-8,11H,9-10H2,1-5H3/p+1
InChIKeyHTNVIYLHQOAGFT-UHFFFAOYSA-O
MW250.36 g/mol
LogP1.47
Rot. Bonds4

About tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium

tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium (PubChem CID 2111524) has the molecular formula C15H24NO2+ and a molecular weight of 250.36 g/mol. Its IUPAC name is tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium.

Molecular Properties

Compound Nametert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium
PubChem CID2111524
Molecular FormulaC15H24NO2+
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Nametert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium
SMILESCc1cccc(C(=O)OCC[NH+](C)C(C)(C)C)c1
InChIInChI=1S/C15H23NO2/c1-12-7-6-8-13(11-12)14(17)18-10-9-16(5)15(2,3)4/h6-8,11H,9-10H2,1-5H3/p+1
InChIKeyHTNVIYLHQOAGFT-UHFFFAOYSA-O
XLogP1.47
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
hydroxymethyl 3-methylbenzoate
CID 54320661
heptadecyl 3-methylbenzoate
CID 530478
(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate
CID 86068241
(2-methyl-2-phenylpropyl) 3-methylbenzoate
CID 175010549
methylaminomethyl 3-methylbenzoate
CID 143511413
[3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate
CID 59482787
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
diethyl benzene-1,3-dicarboxylate
CID 12491
3-methylbenzoic acid
CID 7418
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160

Frequently Asked Questions

What is the IUPAC name of tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium?
The IUPAC name of tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium (CID 2111524) is tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium.
What is the SMILES notation for tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium?
The canonical SMILES for tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium is Cc1cccc(C(=O)OCC[NH+](C)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium?
The InChIKey is HTNVIYLHQOAGFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23NO2/c1-12-7-6-8-13(11-12)14(17)18-10-9-16(5)15(2,3)4/h6-8,11H,9-10H2,1-5H3/p+1.
What are the key properties of tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium?
tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium has a molecular weight of 250.36 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium is sourced from PubChem (CID 2111524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).