benzyl-tert-butyl-dimethylazanium;propan-2-ol

C16H30NO+ — CID 174436471

IUPACbenzyl-tert-butyl-dimethylazanium;propan-2-ol
SMILESCC(C)(C)[N+](C)(C)Cc1ccccc1.CC(C)O
InChIInChI=1S/C13H22N.C3H8O/c1-13(2,3)14(4,5)11-12-9-7-6-8-10-12;1-3(2)4/h6-10H,11H2,1-5H3;3-4H,1-2H3/q+1;
InChIKeyQTRPMGCGJMTAAA-UHFFFAOYSA-N
MW252.42 g/mol
LogP3.45
Rot. Bonds2

About benzyl-tert-butyl-dimethylazanium;propan-2-ol

benzyl-tert-butyl-dimethylazanium;propan-2-ol (PubChem CID 174436471) has the molecular formula C16H30NO+ and a molecular weight of 252.42 g/mol. Its IUPAC name is benzyl-tert-butyl-dimethylazanium;propan-2-ol.

Molecular Properties

Compound Namebenzyl-tert-butyl-dimethylazanium;propan-2-ol
PubChem CID174436471
Molecular FormulaC16H30NO+
Molecular Weight252.42 g/mol
Exact Mass252.23
IUPAC Namebenzyl-tert-butyl-dimethylazanium;propan-2-ol
SMILESCC(C)(C)[N+](C)(C)Cc1ccccc1.CC(C)O
InChIInChI=1S/C13H22N.C3H8O/c1-13(2,3)14(4,5)11-12-9-7-6-8-10-12;1-3(2)4/h6-10H,11H2,1-5H3;3-4H,1-2H3/q+1;
InChIKeyQTRPMGCGJMTAAA-UHFFFAOYSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-dimethyl-(tribromomethyl)azanium
CID 87837906
benzyl-ditert-butyl-hydroxyazanium
CID 126706338
tribenzyl(2-hydroxypropyl)azanium
CID 58570197
benzyl-methyl-di(propan-2-yl)azanium hydroxide
CID 87910500
benzyl-dimethyl-propan-2-ylazanium hydroxide
CID 155661128
benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
CID 58225776
benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride
CID 174737498
benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
CID 21097406
bis(benzyl(trimethyl)azanium);dihydroxy(dioxido)silane
CID 142675519
benzyl-(1-hydroxypropyl)-dimethylazanium chloride
CID 139855182
benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride
CID 44656249
CID 87882196
CID 87882196

Frequently Asked Questions

What is the IUPAC name of benzyl-tert-butyl-dimethylazanium;propan-2-ol?
The IUPAC name of benzyl-tert-butyl-dimethylazanium;propan-2-ol (CID 174436471) is benzyl-tert-butyl-dimethylazanium;propan-2-ol.
What is the SMILES notation for benzyl-tert-butyl-dimethylazanium;propan-2-ol?
The canonical SMILES for benzyl-tert-butyl-dimethylazanium;propan-2-ol is CC(C)(C)[N+](C)(C)Cc1ccccc1.CC(C)O.
What is the InChIKey of benzyl-tert-butyl-dimethylazanium;propan-2-ol?
The InChIKey is QTRPMGCGJMTAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N.C3H8O/c1-13(2,3)14(4,5)11-12-9-7-6-8-10-12;1-3(2)4/h6-10H,11H2,1-5H3;3-4H,1-2H3/q+1;.
What are the key properties of benzyl-tert-butyl-dimethylazanium;propan-2-ol?
benzyl-tert-butyl-dimethylazanium;propan-2-ol has a molecular weight of 252.42 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-tert-butyl-dimethylazanium;propan-2-ol is sourced from PubChem (CID 174436471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).