4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile

C16H23N3O — CID 171301026

IUPAC4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
SMILESCC(C)C[C@H](c1cc(C#N)ccc1O)N1CCNCC1
InChIInChI=1S/C16H23N3O/c1-12(2)9-15(19-7-5-18-6-8-19)14-10-13(11-17)3-4-16(14)20/h3-4,10,12,15,18,20H,5-9H2,1-2H3/t15-/m1/s1
InChIKeyIXOHLJUUWYNYOY-OAHLLOKOSA-N
MW273.38 g/mol
LogP2.26
Rot. Bonds4

About 4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile

4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile (PubChem CID 171301026) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
PubChem CID171301026
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
SMILESCC(C)C[C@H](c1cc(C#N)ccc1O)N1CCNCC1
InChIInChI=1S/C16H23N3O/c1-12(2)9-15(19-7-5-18-6-8-19)14-10-13(11-17)3-4-16(14)20/h3-4,10,12,15,18,20H,5-9H2,1-2H3/t15-/m1/s1
InChIKeyIXOHLJUUWYNYOY-OAHLLOKOSA-N
XLogP2.26
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.26
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-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile
CID 171298517
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
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171298866
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298551
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171293130
4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171274045
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298533

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile?
The IUPAC name of 4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile (CID 171301026) is 4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile is CC(C)C[C@H](c1cc(C#N)ccc1O)N1CCNCC1.
What is the InChIKey of 4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile?
The InChIKey is IXOHLJUUWYNYOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12(2)9-15(19-7-5-18-6-8-19)14-10-13(11-17)3-4-16(14)20/h3-4,10,12,15,18,20H,5-9H2,1-2H3/t15-/m1/s1.
What are the key properties of 4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile?
4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile is sourced from PubChem (CID 171301026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).