tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium

C17H25N2O3+ — CID 24849130

IUPACtert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium
SMILESCn1cc(OCC(O)C[NH2+]C(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15/h5-8,10,12,18,20H,9,11H2,1-4H3/p+1
InChIKeyTWVUMMQUXMYOOH-UHFFFAOYSA-O
MW305.40 g/mol
LogP0.64
Rot. Bonds5

About tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium

tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium (PubChem CID 24849130) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium.

Molecular Properties

Compound Nametert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium
PubChem CID24849130
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Nametert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium
SMILESCn1cc(OCC(O)C[NH2+]C(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15/h5-8,10,12,18,20H,9,11H2,1-4H3/p+1
InChIKeyTWVUMMQUXMYOOH-UHFFFAOYSA-O
XLogP0.64
TPSA68.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium
CID 86308572
tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 25271750
[(2R)-3-[2-[(2S)-butan-2-yl]phenoxy]-2-hydroxypropyl]-tert-butylazanium
CID 7025134
tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride
CID 2830249
[1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate
CID 23276985
tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-oxochromen-8-yl)oxypropyl]azanium
CID 86294885
tert-butyl-[(2R)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]azanium
CID 7085884
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
tert-butyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 8741445
tert-butyl-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]azanium
CID 786489
tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium
CID 7377792
[3-[[3-(2-amino-2-oxoethyl)-1H-indol-4-yl]oxy]-2-hydroxypropyl]-tert-butylazanium chloride
CID 44661820

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium?
The IUPAC name of tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium (CID 24849130) is tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium.
What is the SMILES notation for tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium?
The canonical SMILES for tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium is Cn1cc(OCC(O)C[NH2+]C(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium?
The InChIKey is TWVUMMQUXMYOOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15/h5-8,10,12,18,20H,9,11H2,1-4H3/p+1.
What are the key properties of tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium?
tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium has a molecular weight of 305.40 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium is sourced from PubChem (CID 24849130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).