3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride

C16H22BrCl2N3O — CID 171301345

IUPAC3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cc(Br)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1
InChIInChI=1S/C16H20BrN3O.2ClH/c17-14-8-12(10-18)7-13(16(14)21)15(9-11-1-2-11)20-5-3-19-4-6-20;;/h7-8,11,15,19,21H,1-6,9H2;2*1H/t15-;;/m1../s1
InChIKeyUTCMDRCDEKWDAR-QCUBGVIVSA-N
MW423.18 g/mol
LogP3.62
Rot. Bonds4

About 3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride

3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride (PubChem CID 171301345) has the molecular formula C16H22BrCl2N3O and a molecular weight of 423.18 g/mol. Its IUPAC name is 3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride
PubChem CID171301345
Molecular FormulaC16H22BrCl2N3O
Molecular Weight423.18 g/mol
Exact Mass421.03
IUPAC Name3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cc(Br)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1
InChIInChI=1S/C16H20BrN3O.2ClH/c17-14-8-12(10-18)7-13(16(14)21)15(9-11-1-2-11)20-5-3-19-4-6-20;;/h7-8,11,15,19,21H,1-6,9H2;2*1H/t15-;;/m1../s1
InChIKeyUTCMDRCDEKWDAR-QCUBGVIVSA-N
XLogP3.62
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride
CID 171301305
3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171298866
3-bromo-5-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301329
3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171298849
3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171298863
2-bromo-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171282337
2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171294957
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171287332
2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296318
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171162953
1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171275502

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride?
The IUPAC name of 3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride (CID 171301345) is 3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride.
What is the SMILES notation for 3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride?
The canonical SMILES for 3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride is Cl.Cl.N#Cc1cc(Br)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1.
What is the InChIKey of 3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride?
The InChIKey is UTCMDRCDEKWDAR-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H20BrN3O.2ClH/c17-14-8-12(10-18)7-13(16(14)21)15(9-11-1-2-11)20-5-3-19-4-6-20;;/h7-8,11,15,19,21H,1-6,9H2;2*1H/t15-;;/m1../s1.
What are the key properties of 3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride?
3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride has a molecular weight of 423.18 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride is sourced from PubChem (CID 171301345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).