2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride

C15H22BrCl2N3O3 — CID 171294957

IUPAC2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(Br)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1
InChIInChI=1S/C15H20BrN3O3.2ClH/c16-13-9-11(19(21)22)8-12(15(13)20)14(7-10-1-2-10)18-5-3-17-4-6-18;;/h8-10,14,17,20H,1-7H2;2*1H/t14-;;/m1../s1
InChIKeyVOXHBVUJDVWMHS-FMOMHUKBSA-N
MW443.17 g/mol
LogP3.65
Rot. Bonds5

About 2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride

2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride (PubChem CID 171294957) has the molecular formula C15H22BrCl2N3O3 and a molecular weight of 443.17 g/mol. Its IUPAC name is 2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
PubChem CID171294957
Molecular FormulaC15H22BrCl2N3O3
Molecular Weight443.17 g/mol
Exact Mass441.02
IUPAC Name2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(Br)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1
InChIInChI=1S/C15H20BrN3O3.2ClH/c16-13-9-11(19(21)22)8-12(15(13)20)14(7-10-1-2-10)18-5-3-17-4-6-18;;/h8-10,14,17,20H,1-7H2;2*1H/t14-;;/m1../s1
InChIKeyVOXHBVUJDVWMHS-FMOMHUKBSA-N
XLogP3.65
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.17
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171282337
2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
CID 171294941
2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303070
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171294946
2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171282331
3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301345
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride
CID 171299305
2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171294926
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301784
1-[(1R)-1-(2-chloro-5-nitrophenyl)-2-cyclopropylethyl]piperazine
CID 171291282
2-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171301507
1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171272643

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride?
The IUPAC name of 2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride (CID 171294957) is 2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride.
What is the SMILES notation for 2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride?
The canonical SMILES for 2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc(Br)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1.
What is the InChIKey of 2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride?
The InChIKey is VOXHBVUJDVWMHS-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H20BrN3O3.2ClH/c16-13-9-11(19(21)22)8-12(15(13)20)14(7-10-1-2-10)18-5-3-17-4-6-18;;/h8-10,14,17,20H,1-7H2;2*1H/t14-;;/m1../s1.
What are the key properties of 2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride?
2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride has a molecular weight of 443.17 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride is sourced from PubChem (CID 171294957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).