2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline

C13H17Br2N3 — CID 171273514

IUPAC2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline
SMILESC=C[C@@H](c1cc(Br)cc(Br)c1N)N1CCNCC1
InChIInChI=1S/C13H17Br2N3/c1-2-12(18-5-3-17-4-6-18)10-7-9(14)8-11(15)13(10)16/h2,7-8,12,17H,1,3-6,16H2/t12-/m0/s1
InChIKeyDGQFJCRDCGDVPP-LBPRGKRZSA-N
MW375.11 g/mol
LogP2.93
Rot. Bonds3

About 2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline

2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline (PubChem CID 171273514) has the molecular formula C13H17Br2N3 and a molecular weight of 375.11 g/mol. Its IUPAC name is 2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline
PubChem CID171273514
Molecular FormulaC13H17Br2N3
Molecular Weight375.11 g/mol
Exact Mass372.98
IUPAC Name2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline
SMILESC=C[C@@H](c1cc(Br)cc(Br)c1N)N1CCNCC1
InChIInChI=1S/C13H17Br2N3/c1-2-12(18-5-3-17-4-6-18)10-7-9(14)8-11(15)13(10)16/h2,7-8,12,17H,1,3-6,16H2/t12-/m0/s1
InChIKeyDGQFJCRDCGDVPP-LBPRGKRZSA-N
XLogP2.93
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.11
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
CID 171164539
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169928
4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol
CID 171299398
4-bromo-2-methoxy-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171294673
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171165086
1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine
CID 171289378
1-[(1R)-1-(2-bromo-4-fluorophenyl)prop-2-enyl]piperazine
CID 171168872
2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride
CID 171309906
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171303349
2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride
CID 171302387
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190431
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190435

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline?
The IUPAC name of 2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline (CID 171273514) is 2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline.
What is the SMILES notation for 2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline?
The canonical SMILES for 2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline is C=C[C@@H](c1cc(Br)cc(Br)c1N)N1CCNCC1.
What is the InChIKey of 2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline?
The InChIKey is DGQFJCRDCGDVPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17Br2N3/c1-2-12(18-5-3-17-4-6-18)10-7-9(14)8-11(15)13(10)16/h2,7-8,12,17H,1,3-6,16H2/t12-/m0/s1.
What are the key properties of 2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline?
2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline has a molecular weight of 375.11 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline is sourced from PubChem (CID 171273514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).