2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride

C16H29ClN2O3 — CID 159040787

IUPAC2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride
SMILESCc1cccc(C)c1C(ON)C1CCCCN1CCO.Cl.O
InChIInChI=1S/C16H26N2O2.ClH.H2O/c1-12-6-5-7-13(2)15(12)16(20-17)14-8-3-4-9-18(14)10-11-19;;/h5-7,14,16,19H,3-4,8-11,17H2,1-2H3;1H;1H2
InChIKeyMCZWUMPFFHHNCG-UHFFFAOYSA-N
MW332.87 g/mol
LogP1.68
Rot. Bonds5

About 2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride

2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride (PubChem CID 159040787) has the molecular formula C16H29ClN2O3 and a molecular weight of 332.87 g/mol. Its IUPAC name is 2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride
PubChem CID159040787
Molecular FormulaC16H29ClN2O3
Molecular Weight332.87 g/mol
Exact Mass332.19
IUPAC Name2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride
SMILESCc1cccc(C)c1C(ON)C1CCCCN1CCO.Cl.O
InChIInChI=1S/C16H26N2O2.ClH.H2O/c1-12-6-5-7-13(2)15(12)16(20-17)14-8-3-4-9-18(14)10-11-19;;/h5-7,14,16,19H,3-4,8-11,17H2,1-2H3;1H;1H2
InChIKeyMCZWUMPFFHHNCG-UHFFFAOYSA-N
XLogP1.68
TPSA90.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride?
The IUPAC name of 2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride (CID 159040787) is 2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride.
What is the SMILES notation for 2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride?
The canonical SMILES for 2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride is Cc1cccc(C)c1C(ON)C1CCCCN1CCO.Cl.O.
What is the InChIKey of 2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride?
The InChIKey is MCZWUMPFFHHNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2.ClH.H2O/c1-12-6-5-7-13(2)15(12)16(20-17)14-8-3-4-9-18(14)10-11-19;;/h5-7,14,16,19H,3-4,8-11,17H2,1-2H3;1H;1H2.
What are the key properties of 2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride?
2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride has a molecular weight of 332.87 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[aminooxy-(2,6-dimethylphenyl)methyl]piperidin-1-yl]ethanol;hydrate;hydrochloride is sourced from PubChem (CID 159040787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).