dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide

C10H17NO3 — CID 88698324

IUPACdihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide
SMILESCC(Cc1ccccc1)[N+](C)(O)O.[OH-]
InChIInChI=1S/C10H16NO2.H2O/c1-9(11(2,12)13)8-10-6-4-3-5-7-10;/h3-7,9,12-13H,8H2,1-2H3;1H2/q+1;/p-1
InChIKeyKFUSHYGIPUDMJD-UHFFFAOYSA-M
MW199.25 g/mol
LogP1.67
Rot. Bonds3

About dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide

dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide (PubChem CID 88698324) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide.

Molecular Properties

Compound Namedihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide
PubChem CID88698324
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namedihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide
SMILESCC(Cc1ccccc1)[N+](C)(O)O.[OH-]
InChIInChI=1S/C10H16NO2.H2O/c1-9(11(2,12)13)8-10-6-4-3-5-7-10;/h3-7,9,12-13H,8H2,1-2H3;1H2/q+1;/p-1
InChIKeyKFUSHYGIPUDMJD-UHFFFAOYSA-M
XLogP1.67
TPSA70.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
dimethyl-nonyl-(1-phenylpropan-2-yl)azanium
CID 67563494
hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
CID 139643433
ethane;2-methylpropylbenzene
CID 162200929
sodium;hydride;1-phenylpropan-2-ol
CID 175039142
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride
CID 139024345
λ2-plumbane;1-phenylpropan-2-amine
CID 174896483
(2-benzyl-3-methylbutyl)benzene
CID 22277918
2,3-dimethylbutylbenzene
CID 12054035
(2S,4R,6S)-2,4,6-trimethyl-7-phenylheptan-1-ol
CID 15830826
(2S)-2-[(2R)-1-phenylpropan-2-yl]oxirane
CID 10487206
N-(2-methyl-3-phenylpropylidene)hydroxylamine
CID 88518263

Frequently Asked Questions

What is the IUPAC name of dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide?
The IUPAC name of dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide (CID 88698324) is dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide.
What is the SMILES notation for dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide?
The canonical SMILES for dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide is CC(Cc1ccccc1)[N+](C)(O)O.[OH-].
What is the InChIKey of dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide?
The InChIKey is KFUSHYGIPUDMJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16NO2.H2O/c1-9(11(2,12)13)8-10-6-4-3-5-7-10;/h3-7,9,12-13H,8H2,1-2H3;1H2/q+1;/p-1.
What are the key properties of dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide?
dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide has a molecular weight of 199.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide is sourced from PubChem (CID 88698324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).