1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride

C14H23BrCl2N2O — CID 170456446

IUPAC1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride
SMILESCC1CN(CCCOc2ccccc2Br)CCN1.Cl.Cl
InChIInChI=1S/C14H21BrN2O.2ClH/c1-12-11-17(9-7-16-12)8-4-10-18-14-6-3-2-5-13(14)15;;/h2-3,5-6,12,16H,4,7-11H2,1H3;2*1H
InChIKeySTTRFWSLSJDMEM-UHFFFAOYSA-N
MW386.16 g/mol
LogP3.36
Rot. Bonds5

About 1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride

1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride (PubChem CID 170456446) has the molecular formula C14H23BrCl2N2O and a molecular weight of 386.16 g/mol. Its IUPAC name is 1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride.

Molecular Properties

Compound Name1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride
PubChem CID170456446
Molecular FormulaC14H23BrCl2N2O
Molecular Weight386.16 g/mol
Exact Mass384.04
IUPAC Name1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride
SMILESCC1CN(CCCOc2ccccc2Br)CCN1.Cl.Cl
InChIInChI=1S/C14H21BrN2O.2ClH/c1-12-11-17(9-7-16-12)8-4-10-18-14-6-3-2-5-13(14)15;;/h2-3,5-6,12,16H,4,7-11H2,1H3;2*1H
InChIKeySTTRFWSLSJDMEM-UHFFFAOYSA-N
XLogP3.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpiperazine;hydrochloride
CID 119924404
1-[4-(2-bromophenoxy)butyl]piperazine
CID 2944247
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[4-(2-bromophenoxy)butyl]-4-methylpiperidine
CID 2888107
1-[2-[2-[(3S)-3-methylpiperazin-1-yl]ethoxy]phenyl]ethanone
CID 104976918
(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine
CID 95243882
1-[2-[2-[(3S)-3-methylpiperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 51980530
(3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine
CID 104977117
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine
CID 2298410
4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120572545
1-[3-(2-bromophenoxy)propyl]piperidin-4-one
CID 39452155
(3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine
CID 176508387

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride?
The IUPAC name of 1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride (CID 170456446) is 1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride.
What is the SMILES notation for 1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride?
The canonical SMILES for 1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride is CC1CN(CCCOc2ccccc2Br)CCN1.Cl.Cl.
What is the InChIKey of 1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride?
The InChIKey is STTRFWSLSJDMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O.2ClH/c1-12-11-17(9-7-16-12)8-4-10-18-14-6-3-2-5-13(14)15;;/h2-3,5-6,12,16H,4,7-11H2,1H3;2*1H.
What are the key properties of 1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride?
1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride has a molecular weight of 386.16 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride is sourced from PubChem (CID 170456446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).