tert-butyl-hydroxy-(2-phenylethylidene)azanium

C12H18NO+ — CID 59895949

IUPACtert-butyl-hydroxy-(2-phenylethylidene)azanium
SMILESCC(C)(C)[N+](O)=CCc1ccccc1
InChIInChI=1S/C12H18NO/c1-12(2,3)13(14)10-9-11-7-5-4-6-8-11/h4-8,10,14H,9H2,1-3H3/q+1
InChIKeyARHSWFZNOGGKJI-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl-hydroxy-(2-phenylethylidene)azanium

tert-butyl-hydroxy-(2-phenylethylidene)azanium (PubChem CID 59895949) has the molecular formula C12H18NO+ and a molecular weight of 192.28 g/mol. Its IUPAC name is tert-butyl-hydroxy-(2-phenylethylidene)azanium.

Molecular Properties

Compound Nametert-butyl-hydroxy-(2-phenylethylidene)azanium
PubChem CID59895949
Molecular FormulaC12H18NO+
Molecular Weight192.28 g/mol
Exact Mass192.14
IUPAC Nametert-butyl-hydroxy-(2-phenylethylidene)azanium
SMILESCC(C)(C)[N+](O)=CCc1ccccc1
InChIInChI=1S/C12H18NO/c1-12(2,3)13(14)10-9-11-7-5-4-6-8-11/h4-8,10,14H,9H2,1-3H3/q+1
InChIKeyARHSWFZNOGGKJI-UHFFFAOYSA-N
XLogP2.50
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-phenylethanimine oxide
CID 75577546
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actinium;(Z)-4-phenylbut-2-en-2-ol
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benzyl(ditert-butyl)azanium
CID 58320117
[(Z)-3-iodobut-2-enyl]benzene
CID 166908870
(Z)-2-tert-butyl-4-phenylbut-2-en-1-imine
CID 145067950
1-amino-3-phenylprop-1-en-1-ol
CID 67202427
2-benzylsulfanylpropan-2-ol;hydrobromide
CID 138504401
tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
CID 70989975
2-methyl-6-phenylhexa-3,4-dien-2-ol
CID 134995194
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
trimethyl-[(E)-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-enoxy]silane
CID 71271588

Frequently Asked Questions

What is the IUPAC name of tert-butyl-hydroxy-(2-phenylethylidene)azanium?
The IUPAC name of tert-butyl-hydroxy-(2-phenylethylidene)azanium (CID 59895949) is tert-butyl-hydroxy-(2-phenylethylidene)azanium.
What is the SMILES notation for tert-butyl-hydroxy-(2-phenylethylidene)azanium?
The canonical SMILES for tert-butyl-hydroxy-(2-phenylethylidene)azanium is CC(C)(C)[N+](O)=CCc1ccccc1.
What is the InChIKey of tert-butyl-hydroxy-(2-phenylethylidene)azanium?
The InChIKey is ARHSWFZNOGGKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO/c1-12(2,3)13(14)10-9-11-7-5-4-6-8-11/h4-8,10,14H,9H2,1-3H3/q+1.
What are the key properties of tert-butyl-hydroxy-(2-phenylethylidene)azanium?
tert-butyl-hydroxy-(2-phenylethylidene)azanium has a molecular weight of 192.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-hydroxy-(2-phenylethylidene)azanium is sourced from PubChem (CID 59895949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).