4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride

C16H22BrCl2N3O — CID 171298931

IUPAC4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(Br)c([C@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H20BrN3O.2ClH/c17-13-5-4-12(10-18)16(21)14(13)15(11-2-1-3-11)20-8-6-19-7-9-20;;/h4-5,11,15,19,21H,1-3,6-9H2;2*1H/t15-;;/m0../s1
InChIKeyIIXLKTNLNATOBG-CKUXDGONSA-N
MW423.18 g/mol
LogP3.62
Rot. Bonds3

About 4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride

4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride (PubChem CID 171298931) has the molecular formula C16H22BrCl2N3O and a molecular weight of 423.18 g/mol. Its IUPAC name is 4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
PubChem CID171298931
Molecular FormulaC16H22BrCl2N3O
Molecular Weight423.18 g/mol
Exact Mass421.03
IUPAC Name4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(Br)c([C@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H20BrN3O.2ClH/c17-13-5-4-12(10-18)16(21)14(13)15(11-2-1-3-11)20-8-6-19-7-9-20;;/h4-5,11,15,19,21H,1-3,6-9H2;2*1H/t15-;;/m0../s1
InChIKeyIIXLKTNLNATOBG-CKUXDGONSA-N
XLogP3.62
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.18
LogP ≤ 53.62
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

4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
CID 171301412
3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171297531
4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298923
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300012
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171298918
6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171300008
3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297372
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile
CID 171298926
1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176169

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride?
The IUPAC name of 4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride (CID 171298931) is 4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride.
What is the SMILES notation for 4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride?
The canonical SMILES for 4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(Br)c([C@H](C2CCC2)N2CCNCC2)c1O.
What is the InChIKey of 4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride?
The InChIKey is IIXLKTNLNATOBG-CKUXDGONSA-N. The full InChI is InChI=1S/C16H20BrN3O.2ClH/c17-13-5-4-12(10-18)16(21)14(13)15(11-2-1-3-11)20-8-6-19-7-9-20;;/h4-5,11,15,19,21H,1-3,6-9H2;2*1H/t15-;;/m0../s1.
What are the key properties of 4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride?
4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride has a molecular weight of 423.18 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride is sourced from PubChem (CID 171298931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).