1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine

C21H27BrN2O — CID 170863402

IUPAC1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine
SMILESCN1CCN(CCCc2cc(Br)ccc2OCc2ccccc2)CC1
InChIInChI=1S/C21H27BrN2O/c1-23-12-14-24(15-13-23)11-5-8-19-16-20(22)9-10-21(19)25-17-18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15,17H2,1H3
InChIKeyGMGSINGYLRURAH-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.21
Rot. Bonds7

About 1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine

1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine (PubChem CID 170863402) has the molecular formula C21H27BrN2O and a molecular weight of 403.36 g/mol. Its IUPAC name is 1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine
PubChem CID170863402
Molecular FormulaC21H27BrN2O
Molecular Weight403.36 g/mol
Exact Mass402.13
IUPAC Name1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine
SMILESCN1CCN(CCCc2cc(Br)ccc2OCc2ccccc2)CC1
InChIInChI=1S/C21H27BrN2O/c1-23-12-14-24(15-13-23)11-5-8-19-16-20(22)9-10-21(19)25-17-18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15,17H2,1H3
InChIKeyGMGSINGYLRURAH-UHFFFAOYSA-N
XLogP4.21
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[5-bromo-2-(2-methylpropoxy)phenyl]propyl]-4-methylpiperazine
CID 170863712
4-[3-[2,5-bis(phenylmethoxy)phenyl]propyl]morpholine
CID 170870322
4-[3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]propyl]morpholine
CID 170870233
4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862276
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine
CID 170863606
4-[3-(2-phenylmethoxyphenyl)propyl]morpholine
CID 170869183
1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 172648016
3-[3-(4-methylpiperazin-1-yl)propyl]-6-phenylmethoxy-1H-indole
CID 170864334
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866339
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine (CID 170863402) is 1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine is CN1CCN(CCCc2cc(Br)ccc2OCc2ccccc2)CC1.
What is the InChIKey of 1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine?
The InChIKey is GMGSINGYLRURAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O/c1-23-12-14-24(15-13-23)11-5-8-19-16-20(22)9-10-21(19)25-17-18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15,17H2,1H3.
What are the key properties of 1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine?
1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine has a molecular weight of 403.36 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine is sourced from PubChem (CID 170863402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).