[4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone

C15H23BrN2O — CID 114097199

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone
SMILESO=C(C1C2C3CCC(C3)C12)N1CCN(CCBr)CC1
InChIInChI=1S/C15H23BrN2O/c16-3-4-17-5-7-18(8-6-17)15(19)14-12-10-1-2-11(9-10)13(12)14/h10-14H,1-9H2
InChIKeyFRZHYQSTEOEZCS-UHFFFAOYSA-N
MW327.27 g/mol
LogP1.82
Rot. Bonds3

About [4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone (PubChem CID 114097199) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone
PubChem CID114097199
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone
SMILESO=C(C1C2C3CCC(C3)C12)N1CCN(CCBr)CC1
InChIInChI=1S/C15H23BrN2O/c16-3-4-17-5-7-18(8-6-17)15(19)14-12-10-1-2-11(9-10)13(12)14/h10-14H,1-9H2
InChIKeyFRZHYQSTEOEZCS-UHFFFAOYSA-N
XLogP1.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 51.82
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

3,6-diazabicyclo[3.1.1]heptan-3-yl(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 71099646
[(3R)-3-hydroxypyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 103761920
[4-(methylaminomethyl)piperidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
CID 119545418
[4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone
CID 113422485
(3-hydroxypiperidin-1-yl)-(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 113256799
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone
CID 80666150
1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine
CID 80676966
(3-amino-5-methylpiperidin-1-yl)-(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 114097099
2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone
CID 119836889
2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone;dihydrochloride
CID 119837255
[2-(aminomethyl)piperidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 103805999
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 80666559

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone (CID 114097199) is [4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone is O=C(C1C2C3CCC(C3)C12)N1CCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone?
The InChIKey is FRZHYQSTEOEZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c16-3-4-17-5-7-18(8-6-17)15(19)14-12-10-1-2-11(9-10)13(12)14/h10-14H,1-9H2.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone has a molecular weight of 327.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone is sourced from PubChem (CID 114097199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).