2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile

C16H23N3O — CID 60673434

IUPAC2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCOc1ccc(C)cc1CN1CCN(C(C)C#N)CC1
InChIInChI=1S/C16H23N3O/c1-13-4-5-16(20-3)15(10-13)12-18-6-8-19(9-7-18)14(2)11-17/h4-5,10,14H,6-9,12H2,1-3H3
InChIKeyNLZYGHISCDRPGA-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile

2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile (PubChem CID 60673434) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile
PubChem CID60673434
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCOc1ccc(C)cc1CN1CCN(C(C)C#N)CC1
InChIInChI=1S/C16H23N3O/c1-13-4-5-16(20-3)15(10-13)12-18-6-8-19(9-7-18)14(2)11-17/h4-5,10,14H,6-9,12H2,1-3H3
InChIKeyNLZYGHISCDRPGA-UHFFFAOYSA-N
XLogP2.03
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 55201201
ethane;1-[(2-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144540102
(2S)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N,N-dimethylpropanamide
CID 8997651
(2S)-N-ethyl-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 8997732
5-[(1R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 95159071
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 60647650
(2R)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 94265650
1-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920705
(2S)-N-cyclopentyl-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 8997511
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 47010589
4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 62154973
1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
CID 8997779

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile (CID 60673434) is 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile is COc1ccc(C)cc1CN1CCN(C(C)C#N)CC1.
What is the InChIKey of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
The InChIKey is NLZYGHISCDRPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13-4-5-16(20-3)15(10-13)12-18-6-8-19(9-7-18)14(2)11-17/h4-5,10,14H,6-9,12H2,1-3H3.
What are the key properties of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile?
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile has a molecular weight of 273.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 60673434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).