1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine

C15H24BrN3 — CID 82968869

IUPAC1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine
SMILESCCC1CN(c2cc(Br)ccc2C(C)N)CCN1C
InChIInChI=1S/C15H24BrN3/c1-4-13-10-19(8-7-18(13)3)15-9-12(16)5-6-14(15)11(2)17/h5-6,9,11,13H,4,7-8,10,17H2,1-3H3
InChIKeyOLEXBFUNPXLNQC-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.00
Rot. Bonds3

About 1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine

1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine (PubChem CID 82968869) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine
PubChem CID82968869
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine
SMILESCCC1CN(c2cc(Br)ccc2C(C)N)CCN1C
InChIInChI=1S/C15H24BrN3/c1-4-13-10-19(8-7-18(13)3)15-9-12(16)5-6-14(15)11(2)17/h5-6,9,11,13H,4,7-8,10,17H2,1-3H3
InChIKeyOLEXBFUNPXLNQC-UHFFFAOYSA-N
XLogP3.00
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine (CID 82968869) is 1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine is CCC1CN(c2cc(Br)ccc2C(C)N)CCN1C.
What is the InChIKey of 1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine?
The InChIKey is OLEXBFUNPXLNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-4-13-10-19(8-7-18(13)3)15-9-12(16)5-6-14(15)11(2)17/h5-6,9,11,13H,4,7-8,10,17H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine?
1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine has a molecular weight of 326.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 82968869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).