1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine

C16H26BrN3 — CID 82968312

IUPAC1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1N1CCN(C)C(C)C1
InChIInChI=1S/C16H26BrN3/c1-5-18-13(3)15-7-6-14(17)10-16(15)20-9-8-19(4)12(2)11-20/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3
InChIKeyAASZGERJDUOOCI-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.26
Rot. Bonds4

About 1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine

1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine (PubChem CID 82968312) has the molecular formula C16H26BrN3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine
PubChem CID82968312
Molecular FormulaC16H26BrN3
Molecular Weight340.31 g/mol
Exact Mass339.13
IUPAC Name1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1N1CCN(C)C(C)C1
InChIInChI=1S/C16H26BrN3/c1-5-18-13(3)15-7-6-14(17)10-16(15)20-9-8-19(4)12(2)11-20/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3
InChIKeyAASZGERJDUOOCI-UHFFFAOYSA-N
XLogP3.26
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(3-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 82972044
1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine
CID 82968326
1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 82956361
1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
CID 82971896
4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889329
1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82972475
1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine
CID 82968869
[1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102781820
1-[4-bromo-2-[1-(ethylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958887
N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82955060
1-[5-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-N-ethylethanamine
CID 104959026
1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine
CID 82968313

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine (CID 82968312) is 1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1N1CCN(C)C(C)C1.
What is the InChIKey of 1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine?
The InChIKey is AASZGERJDUOOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3/c1-5-18-13(3)15-7-6-14(17)10-16(15)20-9-8-19(4)12(2)11-20/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3.
What are the key properties of 1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine?
1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine has a molecular weight of 340.31 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82968312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).