1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine

C16H23BrN2O — CID 64832893

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine
SMILESCC1(C2CC2)CN(CCOc2cccc(Br)c2)CCN1
InChIInChI=1S/C16H23BrN2O/c1-16(13-5-6-13)12-19(8-7-18-16)9-10-20-15-4-2-3-14(17)11-15/h2-4,11,13,18H,5-10,12H2,1H3
InChIKeyPMLVELJDWOROAP-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.90
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine

1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine (PubChem CID 64832893) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine
PubChem CID64832893
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine
SMILESCC1(C2CC2)CN(CCOc2cccc(Br)c2)CCN1
InChIInChI=1S/C16H23BrN2O/c1-16(13-5-6-13)12-19(8-7-18-16)9-10-20-15-4-2-3-14(17)11-15/h2-4,11,13,18H,5-10,12H2,1H3
InChIKeyPMLVELJDWOROAP-UHFFFAOYSA-N
XLogP2.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine (CID 64832893) is 1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine is CC1(C2CC2)CN(CCOc2cccc(Br)c2)CCN1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine?
The InChIKey is PMLVELJDWOROAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-16(13-5-6-13)12-19(8-7-18-16)9-10-20-15-4-2-3-14(17)11-15/h2-4,11,13,18H,5-10,12H2,1H3.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine?
1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine has a molecular weight of 339.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine is sourced from PubChem (CID 64832893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).