1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine

C14H28BrNO — CID 65003831

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine
SMILESCCOC1CCCN(CC(CC)(CC)CBr)C1
InChIInChI=1S/C14H28BrNO/c1-4-14(5-2,11-15)12-16-9-7-8-13(10-16)17-6-3/h13H,4-12H2,1-3H3
InChIKeyCSELSIVICHPJGB-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.69
Rot. Bonds7

About 1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine

1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine (PubChem CID 65003831) has the molecular formula C14H28BrNO and a molecular weight of 306.29 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine
PubChem CID65003831
Molecular FormulaC14H28BrNO
Molecular Weight306.29 g/mol
Exact Mass305.14
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine
SMILESCCOC1CCCN(CC(CC)(CC)CBr)C1
InChIInChI=1S/C14H28BrNO/c1-4-14(5-2,11-15)12-16-9-7-8-13(10-16)17-6-3/h13H,4-12H2,1-3H3
InChIKeyCSELSIVICHPJGB-UHFFFAOYSA-N
XLogP3.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-ethoxypiperidin-1-yl)methyl]-2-ethylbutyl]cyclopropanamine
CID 62270798
3-(3-ethoxypiperidin-1-yl)-2,2-dimethylpropanal
CID 62277964
1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine
CID 65000316
2-[(3-ethoxypiperidin-1-yl)methyl]-N,2-dimethylpentan-1-amine
CID 62271911
2-amino-2-cyclopropyl-3-(3-ethoxypiperidin-1-yl)propan-1-ol
CID 64827605
2-cyclopropyl-2-(cyclopropylamino)-3-(3-ethoxypiperidin-1-yl)propan-1-ol
CID 64827430
1-[2-(bromomethyl)pentyl]-3-ethoxypiperidine
CID 65010952
2-amino-2-cyclopropyl-3-(3-ethoxypiperidin-1-yl)propanoic acid
CID 63916274
1-(3-ethoxypiperidin-1-yl)butan-2-one
CID 62040575
1-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]ethanol
CID 112628053
1-[2-(bromomethyl)-2-propylpentyl]-3-methylpiperidine
CID 65005316
2-methyl-1-(3-propoxypiperidin-1-yl)butan-2-ol
CID 114495488

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine (CID 65003831) is 1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine is CCOC1CCCN(CC(CC)(CC)CBr)C1.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine?
The InChIKey is CSELSIVICHPJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrNO/c1-4-14(5-2,11-15)12-16-9-7-8-13(10-16)17-6-3/h13H,4-12H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine?
1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine has a molecular weight of 306.29 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine is sourced from PubChem (CID 65003831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).