2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile

C16H32N4 — CID 64726331

IUPAC2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H32N4/c1-7-8-18-16(5,12-17)11-14(2)20-10-9-19(6)15(3,4)13-20/h14,18H,7-11,13H2,1-6H3
InChIKeyRKHMRZXMFOYYAC-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.07
Rot. Bonds6

About 2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile

2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile (PubChem CID 64726331) has the molecular formula C16H32N4 and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile.

Molecular Properties

Compound Name2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile
PubChem CID64726331
Molecular FormulaC16H32N4
Molecular Weight280.46 g/mol
Exact Mass280.26
IUPAC Name2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H32N4/c1-7-8-18-16(5,12-17)11-14(2)20-10-9-19(6)15(3,4)13-20/h14,18H,7-11,13H2,1-6H3
InChIKeyRKHMRZXMFOYYAC-UHFFFAOYSA-N
XLogP2.07
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile?
The IUPAC name of 2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile (CID 64726331) is 2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile.
What is the SMILES notation for 2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile?
The canonical SMILES for 2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile is CCCNC(C)(C#N)CC(C)N1CCN(C)C(C)(C)C1.
What is the InChIKey of 2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile?
The InChIKey is RKHMRZXMFOYYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4/c1-7-8-18-16(5,12-17)11-14(2)20-10-9-19(6)15(3,4)13-20/h14,18H,7-11,13H2,1-6H3.
What are the key properties of 2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile?
2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile has a molecular weight of 280.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile is sourced from PubChem (CID 64726331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).