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

C15H21N3 — CID 60647650

IUPAC2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCc1cccc(CN2CCN(C(C)C#N)CC2)c1
InChIInChI=1S/C15H21N3/c1-13-4-3-5-15(10-13)12-17-6-8-18(9-7-17)14(2)11-16/h3-5,10,14H,6-9,12H2,1-2H3
InChIKeyJGYKNUXBKNPYHV-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.02
Rot. Bonds3

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

2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile (PubChem CID 60647650) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile
PubChem CID60647650
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCc1cccc(CN2CCN(C(C)C#N)CC2)c1
InChIInChI=1S/C15H21N3/c1-13-4-3-5-15(10-13)12-17-6-8-18(9-7-17)14(2)11-16/h3-5,10,14H,6-9,12H2,1-2H3
InChIKeyJGYKNUXBKNPYHV-UHFFFAOYSA-N
XLogP2.02
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
CID 60646822
1-[(3-methylphenyl)methyl]-4-(2-methylpropyl)piperazine
CID 45366485
(2R)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 94265650
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 60673434
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9293406
2-[4-(1-cyanoethyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 63338844
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pentan-1-amine
CID 63340721
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine
CID 56889495
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 22195536
(2R)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266116

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile (CID 60647650) is 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile is Cc1cccc(CN2CCN(C(C)C#N)CC2)c1.
What is the InChIKey of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
The InChIKey is JGYKNUXBKNPYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-13-4-3-5-15(10-13)12-17-6-8-18(9-7-17)14(2)11-16/h3-5,10,14H,6-9,12H2,1-2H3.
What are the key properties of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile has a molecular weight of 243.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 60647650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).