4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine

C15H29BrN2 — CID 65008123

IUPAC4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine
SMILESCC1CN(CC2(CBr)CCCCCC2)CCN1C
InChIInChI=1S/C15H29BrN2/c1-14-11-18(10-9-17(14)2)13-15(12-16)7-5-3-4-6-8-15/h14H,3-13H2,1-2H3
InChIKeyARQWPABHLGEANK-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.36
Rot. Bonds3

About 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine

4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine (PubChem CID 65008123) has the molecular formula C15H29BrN2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine
PubChem CID65008123
Molecular FormulaC15H29BrN2
Molecular Weight317.31 g/mol
Exact Mass316.15
IUPAC Name4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine
SMILESCC1CN(CC2(CBr)CCCCCC2)CCN1C
InChIInChI=1S/C15H29BrN2/c1-14-11-18(10-9-17(14)2)13-15(12-16)7-5-3-4-6-8-15/h14H,3-13H2,1-2H3
InChIKeyARQWPABHLGEANK-UHFFFAOYSA-N
XLogP3.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.36
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]-1,2-dimethylpiperazine?
The IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine (CID 65008123) is 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine.
What is the SMILES notation for 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine?
The canonical SMILES for 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine is CC1CN(CC2(CBr)CCCCCC2)CCN1C.
What is the InChIKey of 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine?
The InChIKey is ARQWPABHLGEANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrN2/c1-14-11-18(10-9-17(14)2)13-15(12-16)7-5-3-4-6-8-15/h14H,3-13H2,1-2H3.
What are the key properties of 4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine?
4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine has a molecular weight of 317.31 g/mol, XLogP of 3.36, 3 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]-1,2-dimethylpiperazine is sourced from PubChem (CID 65008123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).