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

C12H17BrN2 — CID 83742586

IUPAC1-[(2-bromo-3-methylphenyl)methyl]piperazine
SMILESCc1cccc(CN2CCNCC2)c1Br
InChIInChI=1S/C12H17BrN2/c1-10-3-2-4-11(12(10)13)9-15-7-5-14-6-8-15/h2-4,14H,5-9H2,1H3
InChIKeyBVZNAVFNKGBTCH-UHFFFAOYSA-N
MW269.19 g/mol
LogP2.16
Rot. Bonds2

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

1-[(2-bromo-3-methylphenyl)methyl]piperazine (PubChem CID 83742586) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 1-[(2-bromo-3-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2-bromo-3-methylphenyl)methyl]piperazine
PubChem CID83742586
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name1-[(2-bromo-3-methylphenyl)methyl]piperazine
SMILESCc1cccc(CN2CCNCC2)c1Br
InChIInChI=1S/C12H17BrN2/c1-10-3-2-4-11(12(10)13)9-15-7-5-14-6-8-15/h2-4,14H,5-9H2,1H3
InChIKeyBVZNAVFNKGBTCH-UHFFFAOYSA-N
XLogP2.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-3-methylphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 172648455
1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine
CID 84812650
1-[(3-bromo-2-fluorophenyl)methyl]piperazine
CID 83744163
1-[(2-bromo-4,5-dimethylphenyl)methyl]piperazine
CID 82553993
1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
1-[(3-methoxy-2-methylphenyl)methyl]piperazine
CID 83707267
4-[(2-bromo-3-methylphenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 165487496
1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine
CID 84814024
2-ethyl-6-(piperazin-1-ylmethyl)aniline
CID 82509243
2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 82510160
1-[[2-(1-methoxycyclopropyl)phenyl]methyl]piperazine
CID 117111632
3-bromo-7-(piperazin-1-ylmethyl)-2H-indazole
CID 117475753

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-methylphenyl)methyl]piperazine?
The IUPAC name of 1-[(2-bromo-3-methylphenyl)methyl]piperazine (CID 83742586) is 1-[(2-bromo-3-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(2-bromo-3-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(2-bromo-3-methylphenyl)methyl]piperazine is Cc1cccc(CN2CCNCC2)c1Br.
What is the InChIKey of 1-[(2-bromo-3-methylphenyl)methyl]piperazine?
The InChIKey is BVZNAVFNKGBTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-10-3-2-4-11(12(10)13)9-15-7-5-14-6-8-15/h2-4,14H,5-9H2,1H3.
What are the key properties of 1-[(2-bromo-3-methylphenyl)methyl]piperazine?
1-[(2-bromo-3-methylphenyl)methyl]piperazine has a molecular weight of 269.19 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-methylphenyl)methyl]piperazine is sourced from PubChem (CID 83742586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).