(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine

C12H17BrN2 — CID 95243882

IUPAC(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine
SMILESC[C@H]1CN(Cc2ccccc2Br)CCN1
InChIInChI=1S/C12H17BrN2/c1-10-8-15(7-6-14-10)9-11-4-2-3-5-12(11)13/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1
InChIKeyOFPGUZRNZXGTNF-JTQLQIEISA-N
MW269.19 g/mol
LogP2.24
Rot. Bonds2

About (3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine

(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine (PubChem CID 95243882) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is (3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine
PubChem CID95243882
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine
SMILESC[C@H]1CN(Cc2ccccc2Br)CCN1
InChIInChI=1S/C12H17BrN2/c1-10-8-15(7-6-14-10)9-11-4-2-3-5-12(11)13/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1
InChIKeyOFPGUZRNZXGTNF-JTQLQIEISA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(2-methoxyphenyl)methyl]-3-methylpiperazine
CID 95443854
(3R)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperazine
CID 113345867
(3R)-1-[(2,3-dimethylphenyl)methyl]-3-methylpiperazine
CID 96906172
N-[(2-bromophenyl)methyl]-N-methyl-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975216
1-[(2-fluoro-3-methylphenyl)methyl]-3-methylpiperazine
CID 83811096
1-benzyl-3-methylpiperazine;ethane
CID 166543639
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
2-methyl-6-[(3-methylpiperazin-1-yl)methyl]phenol
CID 115903802
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
CID 103885703
1-[(2-bromophenyl)methyl]-2,2,5-trimethylpiperazine
CID 64843930

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine (CID 95243882) is (3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine is C[C@H]1CN(Cc2ccccc2Br)CCN1.
What is the InChIKey of (3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine?
The InChIKey is OFPGUZRNZXGTNF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17BrN2/c1-10-8-15(7-6-14-10)9-11-4-2-3-5-12(11)13/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine?
(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine has a molecular weight of 269.19 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 95243882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).