1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine

C13H20BrN3O — CID 82309048

IUPAC1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine
SMILESCOc1ccc(C(N)CN2CCNCC2)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-18-13-3-2-10(8-11(13)14)12(15)9-17-6-4-16-5-7-17/h2-3,8,12,16H,4-7,9,15H2,1H3
InChIKeyYWKFLESXCXHKRZ-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.36
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine

1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine (PubChem CID 82309048) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine
PubChem CID82309048
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine
SMILESCOc1ccc(C(N)CN2CCNCC2)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-18-13-3-2-10(8-11(13)14)12(15)9-17-6-4-16-5-7-17/h2-3,8,12,16H,4-7,9,15H2,1H3
InChIKeyYWKFLESXCXHKRZ-UHFFFAOYSA-N
XLogP1.36
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-2-piperazin-1-ylethanamine
CID 82291368
2-(3-bromo-4-methoxyphenyl)-3-ethyl-1-piperazin-1-ylpentan-3-ol;chloro hypochlorite
CID 159152208
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine
CID 171305332
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
(3-bromo-4-methoxyphenyl)-piperidin-4-ylmethanamine
CID 82308332
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171290688

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine (CID 82309048) is 1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine is COc1ccc(C(N)CN2CCNCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine?
The InChIKey is YWKFLESXCXHKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-18-13-3-2-10(8-11(13)14)12(15)9-17-6-4-16-5-7-17/h2-3,8,12,16H,4-7,9,15H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine?
1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine has a molecular weight of 314.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine is sourced from PubChem (CID 82309048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).