benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium

C13H20NO+ — CID 101353002

IUPACbenzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium
SMILESC=C[NH+](Cc1ccccc1)CC(C)(C)O
InChIInChI=1S/C13H19NO/c1-4-14(11-13(2,3)15)10-12-8-6-5-7-9-12/h4-9,15H,1,10-11H2,2-3H3/p+1
InChIKeyNITVLUNJJKJIOS-UHFFFAOYSA-O
MW206.31 g/mol
LogP0.99
Rot. Bonds5

About benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium

benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium (PubChem CID 101353002) has the molecular formula C13H20NO+ and a molecular weight of 206.31 g/mol. Its IUPAC name is benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium.

Molecular Properties

Compound Namebenzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium
PubChem CID101353002
Molecular FormulaC13H20NO+
Molecular Weight206.31 g/mol
Exact Mass206.15
IUPAC Namebenzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium
SMILESC=C[NH+](Cc1ccccc1)CC(C)(C)O
InChIInChI=1S/C13H19NO/c1-4-14(11-13(2,3)15)10-12-8-6-5-7-9-12/h4-9,15H,1,10-11H2,2-3H3/p+1
InChIKeyNITVLUNJJKJIOS-UHFFFAOYSA-O
XLogP0.99
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium?
The IUPAC name of benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium (CID 101353002) is benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium.
What is the SMILES notation for benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium?
The canonical SMILES for benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium is C=C[NH+](Cc1ccccc1)CC(C)(C)O.
What is the InChIKey of benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium?
The InChIKey is NITVLUNJJKJIOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO/c1-4-14(11-13(2,3)15)10-12-8-6-5-7-9-12/h4-9,15H,1,10-11H2,2-3H3/p+1.
What are the key properties of benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium?
benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium has a molecular weight of 206.31 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethenyl-(2-hydroxy-2-methylpropyl)azanium is sourced from PubChem (CID 101353002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).