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

C15H20N4O2 — CID 63344088

IUPAC2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile
SMILESCc1ccc(N2CCN(C(C)(C)C#N)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O2/c1-12-4-5-13(14(10-12)19(20)21)17-6-8-18(9-7-17)15(2,3)11-16/h4-5,10H,6-9H2,1-3H3
InChIKeyZTDJFHYQEMMBKZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.33
Rot. Bonds3

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

2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile (PubChem CID 63344088) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile
PubChem CID63344088
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile
SMILESCc1ccc(N2CCN(C(C)(C)C#N)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O2/c1-12-4-5-13(14(10-12)19(20)21)17-6-8-18(9-7-17)15(2,3)11-16/h4-5,10H,6-9H2,1-3H3
InChIKeyZTDJFHYQEMMBKZ-UHFFFAOYSA-N
XLogP2.33
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine
CID 133389129
2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 60677904
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 63343699
2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile
CID 133497795
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396202
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine
CID 133389453
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile (CID 63344088) is 2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile is Cc1ccc(N2CCN(C(C)(C)C#N)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile?
The InChIKey is ZTDJFHYQEMMBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-12-4-5-13(14(10-12)19(20)21)17-6-8-18(9-7-17)15(2,3)11-16/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile?
2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile has a molecular weight of 288.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63344088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).