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

C16H23BrN2 — CID 171275502

IUPAC1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
SMILESCc1ccc([C@H](CC2CC2)N2CCNCC2)c(Br)c1
InChIInChI=1S/C16H23BrN2/c1-12-2-5-14(15(17)10-12)16(11-13-3-4-13)19-8-6-18-7-9-19/h2,5,10,13,16,18H,3-4,6-9,11H2,1H3/t16-/m0/s1
InChIKeyDDYKVFBIFKBKDP-INIZCTEOSA-N
MW323.28 g/mol
LogP3.50
Rot. Bonds4

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

1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine (PubChem CID 171275502) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
PubChem CID171275502
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
SMILESCc1ccc([C@H](CC2CC2)N2CCNCC2)c(Br)c1
InChIInChI=1S/C16H23BrN2/c1-12-2-5-14(15(17)10-12)16(11-13-3-4-13)19-8-6-18-7-9-19/h2,5,10,13,16,18H,3-4,6-9,11H2,1H3/t16-/m0/s1
InChIKeyDDYKVFBIFKBKDP-INIZCTEOSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132
1-[(1S)-2-cyclopropyl-1-(2-fluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
CID 171163632
1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288275
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275485
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-[(1S)-1-(4-bromo-2-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171163073
1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171288103
1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171288124

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine (CID 171275502) is 1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine is Cc1ccc([C@H](CC2CC2)N2CCNCC2)c(Br)c1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine?
The InChIKey is DDYKVFBIFKBKDP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23BrN2/c1-12-2-5-14(15(17)10-12)16(11-13-3-4-13)19-8-6-18-7-9-19/h2,5,10,13,16,18H,3-4,6-9,11H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine?
1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine has a molecular weight of 323.28 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)-2-cyclopropylethyl]piperazine is sourced from PubChem (CID 171275502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).