2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine

C16H26BrN3O — CID 63608562

IUPAC2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine
SMILESCOc1ccc(Br)cc1C(CN)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H26BrN3O/c1-16(2)11-20(8-7-19(16)3)14(10-18)13-9-12(17)5-6-15(13)21-4/h5-6,9,14H,7-8,10-11,18H2,1-4H3
InChIKeyDURXYTDFPDEYFJ-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.48
Rot. Bonds4

About 2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine

2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine (PubChem CID 63608562) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine
PubChem CID63608562
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine
SMILESCOc1ccc(Br)cc1C(CN)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H26BrN3O/c1-16(2)11-20(8-7-19(16)3)14(10-18)13-9-12(17)5-6-15(13)21-4/h5-6,9,14H,7-8,10-11,18H2,1-4H3
InChIKeyDURXYTDFPDEYFJ-UHFFFAOYSA-N
XLogP2.48
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyclopropylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine
CID 79971755
2-(2-methoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 82303447
2-(5-bromo-2-methoxyphenyl)-2-pyrrolidin-1-ylethanol
CID 116860316
2-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylethanamine
CID 82290904
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine
CID 171181757
2-pyridin-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine
CID 63603481
ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64528994
2-(4-bromo-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 43364591
2-(2,4-dimethoxyphenyl)-2-(2,2-dimethylmorpholin-4-yl)ethanamine
CID 43592595
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-4-methylpentyl]piperazine
CID 171310767
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163473

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine (CID 63608562) is 2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine is COc1ccc(Br)cc1C(CN)N1CCN(C)C(C)(C)C1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
The InChIKey is DURXYTDFPDEYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-16(2)11-20(8-7-19(16)3)14(10-18)13-9-12(17)5-6-15(13)21-4/h5-6,9,14H,7-8,10-11,18H2,1-4H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine has a molecular weight of 356.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 63608562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).