1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine

C16H30BrNO — CID 114221477

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine
SMILESCOC1CCN(CC2(CBr)CCCCCC2)C(C)C1
InChIInChI=1S/C16H30BrNO/c1-14-11-15(19-2)7-10-18(14)13-16(12-17)8-5-3-4-6-9-16/h14-15H,3-13H2,1-2H3
InChIKeyCLYMSFBURJLKMO-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.22
Rot. Bonds4

About 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine

1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine (PubChem CID 114221477) has the molecular formula C16H30BrNO and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine
PubChem CID114221477
Molecular FormulaC16H30BrNO
Molecular Weight332.33 g/mol
Exact Mass331.15
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine
SMILESCOC1CCN(CC2(CBr)CCCCCC2)C(C)C1
InChIInChI=1S/C16H30BrNO/c1-14-11-15(19-2)7-10-18(14)13-16(12-17)8-5-3-4-6-9-16/h14-15H,3-13H2,1-2H3
InChIKeyCLYMSFBURJLKMO-UHFFFAOYSA-N
XLogP4.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine (CID 114221477) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine is COC1CCN(CC2(CBr)CCCCCC2)C(C)C1.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine?
The InChIKey is CLYMSFBURJLKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrNO/c1-14-11-15(19-2)7-10-18(14)13-16(12-17)8-5-3-4-6-9-16/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine?
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine has a molecular weight of 332.33 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methoxy-2-methylpiperidine is sourced from PubChem (CID 114221477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).