2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile

C16H21N3O — CID 171302112

IUPAC2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile
SMILESC=C(C)C[C@H](c1cccc(C#N)c1O)N1CCNCC1
InChIInChI=1S/C16H21N3O/c1-12(2)10-15(19-8-6-18-7-9-19)14-5-3-4-13(11-17)16(14)20/h3-5,15,18,20H,1,6-10H2,2H3/t15-/m1/s1
InChIKeyLPWPYHOHMSCRPK-OAHLLOKOSA-N
MW271.36 g/mol
LogP2.18
Rot. Bonds4

About 2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile

2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile (PubChem CID 171302112) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile
PubChem CID171302112
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile
SMILESC=C(C)C[C@H](c1cccc(C#N)c1O)N1CCNCC1
InChIInChI=1S/C16H21N3O/c1-12(2)10-15(19-8-6-18-7-9-19)14-5-3-4-13(11-17)16(14)20/h3-5,15,18,20H,1,6-10H2,2H3/t15-/m1/s1
InChIKeyLPWPYHOHMSCRPK-OAHLLOKOSA-N
XLogP2.18
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299631
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458
4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171298594
2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300953
1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171289876
2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171293650
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893
2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300992
2-chloro-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300312
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298313
2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300592
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]benzonitrile
CID 171310787

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile?
The IUPAC name of 2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile (CID 171302112) is 2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile.
What is the SMILES notation for 2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile?
The canonical SMILES for 2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile is C=C(C)C[C@H](c1cccc(C#N)c1O)N1CCNCC1.
What is the InChIKey of 2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile?
The InChIKey is LPWPYHOHMSCRPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12(2)10-15(19-8-6-18-7-9-19)14-5-3-4-13(11-17)16(14)20/h3-5,15,18,20H,1,6-10H2,2H3/t15-/m1/s1.
What are the key properties of 2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile?
2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile is sourced from PubChem (CID 171302112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).