2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile

C17H25N3O — CID 63340060

IUPAC2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C17H25N3O/c1-17(2,15-18)20-12-10-19(11-13-20)9-6-14-21-16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3
InChIKeyIGYKYGYNXKPQOC-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.38
Rot. Bonds6

About 2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile

2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile (PubChem CID 63340060) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
PubChem CID63340060
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C17H25N3O/c1-17(2,15-18)20-12-10-19(11-13-20)9-6-14-21-16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3
InChIKeyIGYKYGYNXKPQOC-UHFFFAOYSA-N
XLogP2.38
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylbut-3-yn-2-yl)-4-(2-phenoxyethyl)piperazine
CID 146141999
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
CID 63339160
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile
CID 116789396
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
2-methyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-amine
CID 63343974
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methyl-2-phenylpentanenitrile
CID 20727020
1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine
CID 135165094
1-(3-phenoxypropyl)piperazine
CID 2760351

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile (CID 63340060) is 2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile is CC(C)(C#N)N1CCN(CCCOc2ccccc2)CC1.
What is the InChIKey of 2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile?
The InChIKey is IGYKYGYNXKPQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17(2,15-18)20-12-10-19(11-13-20)9-6-14-21-16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3.
What are the key properties of 2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile?
2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile has a molecular weight of 287.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63340060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).