4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile

C17H22BrN3O — CID 171301412

IUPAC4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
SMILESN#Cc1ccc(Br)c([C@@H](C2CCCC2)N2CCNCC2)c1O
InChIInChI=1S/C17H22BrN3O/c18-14-6-5-13(11-19)17(22)15(14)16(12-3-1-2-4-12)21-9-7-20-8-10-21/h5-6,12,16,20,22H,1-4,7-10H2/t16-/m1/s1
InChIKeyNMKTZITXZKMXBX-MRXNPFEDSA-N
MW364.29 g/mol
LogP3.16
Rot. Bonds3

About 4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile

4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile (PubChem CID 171301412) has the molecular formula C17H22BrN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is 4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
PubChem CID171301412
Molecular FormulaC17H22BrN3O
Molecular Weight364.29 g/mol
Exact Mass363.09
IUPAC Name4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
SMILESN#Cc1ccc(Br)c([C@@H](C2CCCC2)N2CCNCC2)c1O
InChIInChI=1S/C17H22BrN3O/c18-14-6-5-13(11-19)17(22)15(14)16(12-3-1-2-4-12)21-9-7-20-8-10-21/h5-6,12,16,20,22H,1-4,7-10H2/t16-/m1/s1
InChIKeyNMKTZITXZKMXBX-MRXNPFEDSA-N
XLogP3.16
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.16
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-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298931
3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300012
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
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
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
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile
CID 171298926
3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile
CID 171257889
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile?
The IUPAC name of 4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile (CID 171301412) is 4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile?
The canonical SMILES for 4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile is N#Cc1ccc(Br)c([C@@H](C2CCCC2)N2CCNCC2)c1O.
What is the InChIKey of 4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile?
The InChIKey is NMKTZITXZKMXBX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22BrN3O/c18-14-6-5-13(11-19)17(22)15(14)16(12-3-1-2-4-12)21-9-7-20-8-10-21/h5-6,12,16,20,22H,1-4,7-10H2/t16-/m1/s1.
What are the key properties of 4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile?
4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile has a molecular weight of 364.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 171301412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).