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

C13H19BrN2O — CID 765150

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine
SMILESCOc1ccc(CN2CCN(C)CC2)cc1Br
InChIInChI=1S/C13H19BrN2O/c1-15-5-7-16(8-6-15)10-11-3-4-13(17-2)12(14)9-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyCKLAWOYBRZEECX-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.21
Rot. Bonds3

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

1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine (PubChem CID 765150) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine
PubChem CID765150
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine
SMILESCOc1ccc(CN2CCN(C)CC2)cc1Br
InChIInChI=1S/C13H19BrN2O/c1-15-5-7-16(8-6-15)10-11-3-4-13(17-2)12(14)9-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyCKLAWOYBRZEECX-UHFFFAOYSA-N
XLogP2.21
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine (CID 765150) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine is COc1ccc(CN2CCN(C)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine?
The InChIKey is CKLAWOYBRZEECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-15-5-7-16(8-6-15)10-11-3-4-13(17-2)12(14)9-11/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine has a molecular weight of 299.21 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 765150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).