(1-hydroxy-2-methylpropyl)-propylazanium bromide

C7H18BrNO — CID 141044082

IUPAC(1-hydroxy-2-methylpropyl)-propylazanium bromide
SMILESCCC[NH2+]C(O)C(C)C.[Br-]
InChIInChI=1S/C7H17NO.BrH/c1-4-5-8-7(9)6(2)3;/h6-9H,4-5H2,1-3H3;1H
InChIKeyJYNBUVAEIIPEMS-UHFFFAOYSA-N
MW212.13 g/mol
LogP-3.06
Rot. Bonds4

About (1-hydroxy-2-methylpropyl)-propylazanium bromide

(1-hydroxy-2-methylpropyl)-propylazanium bromide (PubChem CID 141044082) has the molecular formula C7H18BrNO and a molecular weight of 212.13 g/mol. Its IUPAC name is (1-hydroxy-2-methylpropyl)-propylazanium bromide.

Molecular Properties

Compound Name(1-hydroxy-2-methylpropyl)-propylazanium bromide
PubChem CID141044082
Molecular FormulaC7H18BrNO
Molecular Weight212.13 g/mol
Exact Mass211.06
IUPAC Name(1-hydroxy-2-methylpropyl)-propylazanium bromide
SMILESCCC[NH2+]C(O)C(C)C.[Br-]
InChIInChI=1S/C7H17NO.BrH/c1-4-5-8-7(9)6(2)3;/h6-9H,4-5H2,1-3H3;1H
InChIKeyJYNBUVAEIIPEMS-UHFFFAOYSA-N
XLogP-3.06
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.13
LogP ≤ 5-3.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1-hydroxy-2-methylpropyl)-propylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxypropyl(propyl)azanium hydroxide
CID 158908409
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-propylazanium chloride
CID 110184055
1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide
CID 141165960
butan-1-amine;propan-2-ol
CID 174667581
(4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol
CID 89367394
2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate
CID 3020911
methane;propan-1-ol;propan-2-ol
CID 159586175
2-methylbutane;3-methylbutan-2-ol
CID 87553210
tetrakis(propan-1-ol);tetrakis(propan-2-ol);titanium
CID 87932046
octane;propan-2-ol
CID 160746796
(2R)-pentan-2-ol
CID 7014876
2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate
CID 159125761

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylpropyl)-propylazanium bromide?
The IUPAC name of (1-hydroxy-2-methylpropyl)-propylazanium bromide (CID 141044082) is (1-hydroxy-2-methylpropyl)-propylazanium bromide.
What is the SMILES notation for (1-hydroxy-2-methylpropyl)-propylazanium bromide?
The canonical SMILES for (1-hydroxy-2-methylpropyl)-propylazanium bromide is CCC[NH2+]C(O)C(C)C.[Br-].
What is the InChIKey of (1-hydroxy-2-methylpropyl)-propylazanium bromide?
The InChIKey is JYNBUVAEIIPEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO.BrH/c1-4-5-8-7(9)6(2)3;/h6-9H,4-5H2,1-3H3;1H.
What are the key properties of (1-hydroxy-2-methylpropyl)-propylazanium bromide?
(1-hydroxy-2-methylpropyl)-propylazanium bromide has a molecular weight of 212.13 g/mol, XLogP of -3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylpropyl)-propylazanium bromide is sourced from PubChem (CID 141044082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).