4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine

C16H31BrN2 — CID 65008124

IUPAC4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine
SMILESCCN1CCN(CC2(CBr)CCCCCC2)CC1C
InChIInChI=1S/C16H31BrN2/c1-3-19-11-10-18(12-15(19)2)14-16(13-17)8-6-4-5-7-9-16/h15H,3-14H2,1-2H3
InChIKeyGKYBGKMANMWAAP-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.75
Rot. Bonds4

About 4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine

4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine (PubChem CID 65008124) has the molecular formula C16H31BrN2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine
PubChem CID65008124
Molecular FormulaC16H31BrN2
Molecular Weight331.34 g/mol
Exact Mass330.17
IUPAC Name4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine
SMILESCCN1CCN(CC2(CBr)CCCCCC2)CC1C
InChIInChI=1S/C16H31BrN2/c1-3-19-11-10-18(12-15(19)2)14-16(13-17)8-6-4-5-7-9-16/h15H,3-14H2,1-2H3
InChIKeyGKYBGKMANMWAAP-UHFFFAOYSA-N
XLogP3.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.75
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 4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine?
The IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine (CID 65008124) is 4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine.
What is the SMILES notation for 4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine?
The canonical SMILES for 4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine is CCN1CCN(CC2(CBr)CCCCCC2)CC1C.
What is the InChIKey of 4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine?
The InChIKey is GKYBGKMANMWAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrN2/c1-3-19-11-10-18(12-15(19)2)14-16(13-17)8-6-4-5-7-9-16/h15H,3-14H2,1-2H3.
What are the key properties of 4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine?
4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine has a molecular weight of 331.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cycloheptyl]methyl]-1-ethyl-2-methylpiperazine is sourced from PubChem (CID 65008124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).