3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile

C16H22BrN3O — CID 171298866

IUPAC3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
SMILESCC(C)C[C@@H](c1cc(C#N)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C16H22BrN3O/c1-11(2)7-15(20-5-3-19-4-6-20)13-8-12(10-18)9-14(17)16(13)21/h8-9,11,15,19,21H,3-7H2,1-2H3/t15-/m0/s1
InChIKeyPWNHFYJYAKSAHQ-HNNXBMFYSA-N
MW352.28 g/mol
LogP3.02
Rot. Bonds4

About 3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile

3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile (PubChem CID 171298866) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
PubChem CID171298866
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
SMILESCC(C)C[C@@H](c1cc(C#N)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C16H22BrN3O/c1-11(2)7-15(20-5-3-19-4-6-20)13-8-12(10-18)9-14(17)16(13)21/h8-9,11,15,19,21H,3-7H2,1-2H3/t15-/m0/s1
InChIKeyPWNHFYJYAKSAHQ-HNNXBMFYSA-N
XLogP3.02
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.02
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

2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171272167
3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171298863
3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301345
4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171301026
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
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132
3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile
CID 171301284
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171298227

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile?
The IUPAC name of 3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile (CID 171298866) is 3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile.
What is the SMILES notation for 3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile?
The canonical SMILES for 3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile is CC(C)C[C@@H](c1cc(C#N)cc(Br)c1O)N1CCNCC1.
What is the InChIKey of 3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile?
The InChIKey is PWNHFYJYAKSAHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-11(2)7-15(20-5-3-19-4-6-20)13-8-12(10-18)9-14(17)16(13)21/h8-9,11,15,19,21H,3-7H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile?
3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile has a molecular weight of 352.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile is sourced from PubChem (CID 171298866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).