3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride

C15H20BrCl2N3O — CID 171298849

IUPAC3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cc(Br)c(O)c([C@H](C2CC2)N2CCNCC2)c1
InChIInChI=1S/C15H18BrN3O.2ClH/c16-13-8-10(9-17)7-12(15(13)20)14(11-1-2-11)19-5-3-18-4-6-19;;/h7-8,11,14,18,20H,1-6H2;2*1H/t14-;;/m0../s1
InChIKeyUDMIHDBPCAKCDS-UTLKBRERSA-N
MW409.16 g/mol
LogP3.23
Rot. Bonds3

About 3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride

3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride (PubChem CID 171298849) has the molecular formula C15H20BrCl2N3O and a molecular weight of 409.16 g/mol. Its IUPAC name is 3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
PubChem CID171298849
Molecular FormulaC15H20BrCl2N3O
Molecular Weight409.16 g/mol
Exact Mass407.02
IUPAC Name3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cc(Br)c(O)c([C@H](C2CC2)N2CCNCC2)c1
InChIInChI=1S/C15H18BrN3O.2ClH/c16-13-8-10(9-17)7-12(15(13)20)14(11-1-2-11)19-5-3-18-4-6-19;;/h7-8,11,14,18,20H,1-6H2;2*1H/t14-;;/m0../s1
InChIKeyUDMIHDBPCAKCDS-UTLKBRERSA-N
XLogP3.23
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301329
3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301345
3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171299088
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171298812
2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
CID 171294941
3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171298863
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171299532
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol
CID 171301210
3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171298866
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride?
The IUPAC name of 3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride (CID 171298849) is 3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride.
What is the SMILES notation for 3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride?
The canonical SMILES for 3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride is Cl.Cl.N#Cc1cc(Br)c(O)c([C@H](C2CC2)N2CCNCC2)c1.
What is the InChIKey of 3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride?
The InChIKey is UDMIHDBPCAKCDS-UTLKBRERSA-N. The full InChI is InChI=1S/C15H18BrN3O.2ClH/c16-13-8-10(9-17)7-12(15(13)20)14(11-1-2-11)19-5-3-18-4-6-19;;/h7-8,11,14,18,20H,1-6H2;2*1H/t14-;;/m0../s1.
What are the key properties of 3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride?
3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride has a molecular weight of 409.16 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride is sourced from PubChem (CID 171298849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).