4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile

C15H21N3O — CID 71866270

IUPAC4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C15H21N3O/c16-6-1-2-7-17-8-10-18(11-9-17)13-14-4-3-5-15(19)12-14/h3-5,12,19H,1-2,7-11,13H2
InChIKeyPTEUHSOKJBMXQX-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.81
Rot. Bonds5

About 4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile

4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile (PubChem CID 71866270) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile
PubChem CID71866270
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C15H21N3O/c16-6-1-2-7-17-8-10-18(11-9-17)13-14-4-3-5-15(19)12-14/h3-5,12,19H,1-2,7-11,13H2
InChIKeyPTEUHSOKJBMXQX-UHFFFAOYSA-N
XLogP1.81
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 82187897
3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol
CID 80673903
1-cyclopropyl-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 75396630
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856254
3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 166193246
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
CID 2838458
2-amino-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 166241593
2-hydroxy-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 71922355
4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 100570111
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
3-[[4-[2-(2-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]methyl]phenol
CID 111750511

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile (CID 71866270) is 4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile is N#CCCCN1CCN(Cc2cccc(O)c2)CC1.
What is the InChIKey of 4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile?
The InChIKey is PTEUHSOKJBMXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-6-1-2-7-17-8-10-18(11-9-17)13-14-4-3-5-15(19)12-14/h3-5,12,19H,1-2,7-11,13H2.
What are the key properties of 4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile?
4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile has a molecular weight of 259.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 71866270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).