[2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol

C13H22NO3+ — CID 143608364

IUPAC[2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol
SMILESCC(C)(C)C(O)Cc1ccccc1[NH+]=O.CO
InChIInChI=1S/C12H17NO2.CH4O/c1-12(2,3)11(14)8-9-6-4-5-7-10(9)13-15;1-2/h4-7,11,14H,8H2,1-3H3;2H,1H3/p+1
InChIKeyJCOJFBFIICEASW-UHFFFAOYSA-O
MW240.32 g/mol
LogP0.72
Rot. Bonds3

About [2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol

[2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol (PubChem CID 143608364) has the molecular formula C13H22NO3+ and a molecular weight of 240.32 g/mol. Its IUPAC name is [2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol.

Molecular Properties

Compound Name[2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol
PubChem CID143608364
Molecular FormulaC13H22NO3+
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name[2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol
SMILESCC(C)(C)C(O)Cc1ccccc1[NH+]=O.CO
InChIInChI=1S/C12H17NO2.CH4O/c1-12(2,3)11(14)8-9-6-4-5-7-10(9)13-15;1-2/h4-7,11,14H,8H2,1-3H3;2H,1H3/p+1
InChIKeyJCOJFBFIICEASW-UHFFFAOYSA-O
XLogP0.72
TPSA71.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(2-hydroxy-3,3-dimethylbutyl)naphthalen-1-yl]-3,3-dimethylbutan-2-ol
CID 139893720
1-[2-(2-hydroxyethyl)phenyl]-3,3-dimethylbutan-2-ol
CID 102015926
(2S)-3,3-dimethyl-1-phenylbutan-2-ol
CID 12689722
3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506
3,3-dimethyl-1-pyridin-2-ylbutan-2-ol
CID 62393585
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
4-(2-chlorophenyl)-3-hydroxy-2,2-dimethylbutanamide
CID 90691212
4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-ol
CID 64514191
2-(2-hydroxy-3,3-dimethylbutyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 146375083
3,3-dimethyl-1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349339
1-[2-(1,1-difluoroethyl)phenyl]propan-2-ol
CID 117289321
2-[2-(2-hydroxypropyl)phenyl]acetic acid
CID 117111520

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol?
The IUPAC name of [2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol (CID 143608364) is [2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol.
What is the SMILES notation for [2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol?
The canonical SMILES for [2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol is CC(C)(C)C(O)Cc1ccccc1[NH+]=O.CO.
What is the InChIKey of [2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol?
The InChIKey is JCOJFBFIICEASW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NO2.CH4O/c1-12(2,3)11(14)8-9-6-4-5-7-10(9)13-15;1-2/h4-7,11,14H,8H2,1-3H3;2H,1H3/p+1.
What are the key properties of [2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol?
[2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol has a molecular weight of 240.32 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxy-3,3-dimethylbutyl)phenyl]-oxoazanium;methanol is sourced from PubChem (CID 143608364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).