1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine

C13H19BrN2O — CID 117482052

IUPAC1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine
SMILESCOc1c(Br)ccc(C)c1CN1CCNCC1
InChIInChI=1S/C13H19BrN2O/c1-10-3-4-12(14)13(17-2)11(10)9-16-7-5-15-6-8-16/h3-4,15H,5-9H2,1-2H3
InChIKeyFFGPBLFUQDMABE-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.17
Rot. Bonds3

About 1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine

1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine (PubChem CID 117482052) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine
PubChem CID117482052
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine
SMILESCOc1c(Br)ccc(C)c1CN1CCNCC1
InChIInChI=1S/C13H19BrN2O/c1-10-3-4-12(14)13(17-2)11(10)9-16-7-5-15-6-8-16/h3-4,15H,5-9H2,1-2H3
InChIKeyFFGPBLFUQDMABE-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine
CID 84812650
1-[(2-methoxy-3,4-dimethylphenyl)methyl]piperazine
CID 59161326
1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 117488144
1-[(2-chloro-3,6-dimethoxy-4-methylphenyl)methyl]piperazine
CID 117458592
1-[(2-bromo-4,5-dimethylphenyl)methyl]piperazine
CID 82553993
3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
CID 84800713
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 3437314
4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
CID 117458546
1-[(4-methoxy-3-methyl-5-propan-2-ylphenyl)methyl]piperazine
CID 117411213
3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline
CID 82511287
1-[(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazine
CID 117475519
1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl]piperazine
CID 82656870

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine?
The IUPAC name of 1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine (CID 117482052) is 1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine is COc1c(Br)ccc(C)c1CN1CCNCC1.
What is the InChIKey of 1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine?
The InChIKey is FFGPBLFUQDMABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-10-3-4-12(14)13(17-2)11(10)9-16-7-5-15-6-8-16/h3-4,15H,5-9H2,1-2H3.
What are the key properties of 1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine?
1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine has a molecular weight of 299.21 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine is sourced from PubChem (CID 117482052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).