1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine

C15H23BrN2 — CID 171275500

IUPAC1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
SMILESCCC[C@@H](c1ccc(C)cc1Br)N1CCNCC1
InChIInChI=1S/C15H23BrN2/c1-3-4-15(18-9-7-17-8-10-18)13-6-5-12(2)11-14(13)16/h5-6,11,15,17H,3-4,7-10H2,1-2H3/t15-/m0/s1
InChIKeyGHRLRYDDPPKDOE-HNNXBMFYSA-N
MW311.27 g/mol
LogP3.50
Rot. Bonds4

About 1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine

1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine (PubChem CID 171275500) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
PubChem CID171275500
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
SMILESCCC[C@@H](c1ccc(C)cc1Br)N1CCNCC1
InChIInChI=1S/C15H23BrN2/c1-3-4-15(18-9-7-17-8-10-18)13-6-5-12(2)11-14(13)16/h5-6,11,15,17H,3-4,7-10H2,1-2H3/t15-/m0/s1
InChIKeyGHRLRYDDPPKDOE-HNNXBMFYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine
CID 171308887
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
CID 171169042
(3R)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189101
(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189509
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171168887
1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride
CID 171282259
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171287499
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132
1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171275502
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275485
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine (CID 171275500) is 1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine is CCC[C@@H](c1ccc(C)cc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine?
The InChIKey is GHRLRYDDPPKDOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-3-4-15(18-9-7-17-8-10-18)13-6-5-12(2)11-14(13)16/h5-6,11,15,17H,3-4,7-10H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine?
1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine has a molecular weight of 311.27 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine is sourced from PubChem (CID 171275500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).