1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine

C16H25BrN2 — CID 171288132

IUPAC1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
SMILESCc1ccc([C@@H](CC(C)C)N2CCNCC2)c(Br)c1
InChIInChI=1S/C16H25BrN2/c1-12(2)10-16(19-8-6-18-7-9-19)14-5-4-13(3)11-15(14)17/h4-5,11-12,16,18H,6-10H2,1-3H3/t16-/m1/s1
InChIKeyNZICXNWICMEFDT-MRXNPFEDSA-N
MW325.29 g/mol
LogP3.75
Rot. Bonds4

About 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine

1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine (PubChem CID 171288132) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
PubChem CID171288132
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
SMILESCc1ccc([C@@H](CC(C)C)N2CCNCC2)c(Br)c1
InChIInChI=1S/C16H25BrN2/c1-12(2)10-16(19-8-6-18-7-9-19)14-5-4-13(3)11-15(14)17/h4-5,11-12,16,18H,6-10H2,1-3H3/t16-/m1/s1
InChIKeyNZICXNWICMEFDT-MRXNPFEDSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171275502
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287501
1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
CID 171169042
(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189509
1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine
CID 171308887
(3R)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189101
1-[(1R)-1-(2-bromophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171285088
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275485
1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171288103
2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171272167
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine (CID 171288132) is 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine is Cc1ccc([C@@H](CC(C)C)N2CCNCC2)c(Br)c1.
What is the InChIKey of 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine?
The InChIKey is NZICXNWICMEFDT-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-12(2)10-16(19-8-6-18-7-9-19)14-5-4-13(3)11-15(14)17/h4-5,11-12,16,18H,6-10H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine?
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine has a molecular weight of 325.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine is sourced from PubChem (CID 171288132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).