(3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine

C13H19BrN2O — CID 168510186

IUPAC(3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine
SMILESCOc1cc(Br)ccc1CN1CCN[C@H](C)C1
InChIInChI=1S/C13H19BrN2O/c1-10-8-16(6-5-15-10)9-11-3-4-12(14)7-13(11)17-2/h3-4,7,10,15H,5-6,8-9H2,1-2H3/t10-/m1/s1
InChIKeyKEYXMLOJCAOZDI-SNVBAGLBSA-N
MW299.21 g/mol
LogP2.25
Rot. Bonds3

About (3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine

(3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine (PubChem CID 168510186) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is (3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine
PubChem CID168510186
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name(3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine
SMILESCOc1cc(Br)ccc1CN1CCN[C@H](C)C1
InChIInChI=1S/C13H19BrN2O/c1-10-8-16(6-5-15-10)9-11-3-4-12(14)7-13(11)17-2/h3-4,7,10,15H,5-6,8-9H2,1-2H3/t10-/m1/s1
InChIKeyKEYXMLOJCAOZDI-SNVBAGLBSA-N
XLogP2.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
CID 103885703
(3R)-1-[(2-methoxyphenyl)methyl]-3-methylpiperazine
CID 95443854
1-[(2-methoxy-5-methylphenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924453
1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 64833007
2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516337
(3R)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperazine
CID 113345867
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 83811098
(3S)-1-[(2-ethyl-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 120845894
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
1-[(3-methoxythiophen-2-yl)methyl]-3-methylpiperazine
CID 115879777
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine
CID 120845778
(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine?
The IUPAC name of (3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine (CID 168510186) is (3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine is COc1cc(Br)ccc1CN1CCN[C@H](C)C1.
What is the InChIKey of (3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine?
The InChIKey is KEYXMLOJCAOZDI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-10-8-16(6-5-15-10)9-11-3-4-12(14)7-13(11)17-2/h3-4,7,10,15H,5-6,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine?
(3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine has a molecular weight of 299.21 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 168510186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).