2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine

C17H34BrN3 — CID 65007491

IUPAC2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(CC2(CBr)CCCCCC2)CC1
InChIInChI=1S/C17H34BrN3/c1-19(2)9-10-20-11-13-21(14-12-20)16-17(15-18)7-5-3-4-6-8-17/h3-16H2,1-2H3
InChIKeyOSDQRCFAJVRYSW-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.90
Rot. Bonds6

About 2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 65007491) has the molecular formula C17H34BrN3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID65007491
Molecular FormulaC17H34BrN3
Molecular Weight360.38 g/mol
Exact Mass359.19
IUPAC Name2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(CC2(CBr)CCCCCC2)CC1
InChIInChI=1S/C17H34BrN3/c1-19(2)9-10-20-11-13-21(14-12-20)16-17(15-18)7-5-3-4-6-8-17/h3-16H2,1-2H3
InChIKeyOSDQRCFAJVRYSW-UHFFFAOYSA-N
XLogP2.90
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine (CID 65007491) is 2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCN(CC2(CBr)CCCCCC2)CC1.
What is the InChIKey of 2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is OSDQRCFAJVRYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34BrN3/c1-19(2)9-10-20-11-13-21(14-12-20)16-17(15-18)7-5-3-4-6-8-17/h3-16H2,1-2H3.
What are the key properties of 2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 360.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(bromomethyl)cycloheptyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 65007491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).