1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol

C18H39BrN2O4 — CID 158848539

IUPAC1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol
SMILESCN1CCC[C@@H](O)C1.COCCBr.COCCO[C@@H]1CCCN(C)C1
InChIInChI=1S/C9H19NO2.C6H13NO.C3H7BrO/c1-10-5-3-4-9(8-10)12-7-6-11-2;1-7-4-2-3-6(8)5-7;1-5-3-2-4/h9H,3-8H2,1-2H3;6,8H,2-5H2,1H3;2-3H2,1H3/t9-;6-;/m11./s1
InChIKeyIZDMFQAXQRVUEV-VIZWFHGSSA-N
MW427.42 g/mol
LogP1.84
Rot. Bonds6

About 1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol

1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol (PubChem CID 158848539) has the molecular formula C18H39BrN2O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol
PubChem CID158848539
Molecular FormulaC18H39BrN2O4
Molecular Weight427.42 g/mol
Exact Mass426.21
IUPAC Name1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol
SMILESCN1CCC[C@@H](O)C1.COCCBr.COCCO[C@@H]1CCCN(C)C1
InChIInChI=1S/C9H19NO2.C6H13NO.C3H7BrO/c1-10-5-3-4-9(8-10)12-7-6-11-2;1-7-4-2-3-6(8)5-7;1-5-3-2-4/h9H,3-8H2,1-2H3;6,8H,2-5H2,1H3;2-3H2,1H3/t9-;6-;/m11./s1
InChIKeyIZDMFQAXQRVUEV-VIZWFHGSSA-N
XLogP1.84
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol?
The IUPAC name of 1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol (CID 158848539) is 1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol.
What is the SMILES notation for 1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol?
The canonical SMILES for 1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol is CN1CCC[C@@H](O)C1.COCCBr.COCCO[C@@H]1CCCN(C)C1.
What is the InChIKey of 1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol?
The InChIKey is IZDMFQAXQRVUEV-VIZWFHGSSA-N. The full InChI is InChI=1S/C9H19NO2.C6H13NO.C3H7BrO/c1-10-5-3-4-9(8-10)12-7-6-11-2;1-7-4-2-3-6(8)5-7;1-5-3-2-4/h9H,3-8H2,1-2H3;6,8H,2-5H2,1H3;2-3H2,1H3/t9-;6-;/m11./s1.
What are the key properties of 1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol?
1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol has a molecular weight of 427.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxyethane;(3R)-3-(2-methoxyethoxy)-1-methylpiperidine;(3R)-1-methylpiperidin-3-ol is sourced from PubChem (CID 158848539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).