4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile

C16H23N3O — CID 71988686

IUPAC4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCCC(CO)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H23N3O/c1-2-16(13-20)19-9-7-18(8-10-19)12-15-5-3-14(11-17)4-6-15/h3-6,16,20H,2,7-10,12-13H2,1H3
InChIKeyKWFIZXSYMUBNJX-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.45
Rot. Bonds5

About 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 71988686) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID71988686
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCCC(CO)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H23N3O/c1-2-16(13-20)19-9-7-18(8-10-19)12-15-5-3-14(11-17)4-6-15/h3-6,16,20H,2,7-10,12-13H2,1H3
InChIKeyKWFIZXSYMUBNJX-UHFFFAOYSA-N
XLogP1.45
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
[4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 111489787
1-[(4-methylphenyl)methyl]-4-pentan-3-ylpiperazine
CID 23935430
4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile
CID 95589691
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol
CID 111489646
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide
CID 111489703
4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
CID 131976859
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348711
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348715
(2S)-N-benzyl-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-ethylpropanamide
CID 9399043
4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 42934037

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile (CID 71988686) is 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile is CCC(CO)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is KWFIZXSYMUBNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-16(13-20)19-9-7-18(8-10-19)12-15-5-3-14(11-17)4-6-15/h3-6,16,20H,2,7-10,12-13H2,1H3.
What are the key properties of 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 71988686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).