2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile

C18H23N3 — CID 122137356

IUPAC2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile
SMILESCc1ccccc1C1CC(C)N(CC(C#N)CCC#N)C1
InChIInChI=1S/C18H23N3/c1-14-6-3-4-8-18(14)17-10-15(2)21(13-17)12-16(11-20)7-5-9-19/h3-4,6,8,15-17H,5,7,10,12-13H2,1-2H3
InChIKeyYRHWYOMJQGYPPD-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.62
Rot. Bonds5

About 2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile

2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile (PubChem CID 122137356) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile
PubChem CID122137356
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile
SMILESCc1ccccc1C1CC(C)N(CC(C#N)CCC#N)C1
InChIInChI=1S/C18H23N3/c1-14-6-3-4-8-18(14)17-10-15(2)21(13-17)12-16(11-20)7-5-9-19/h3-4,6,8,15-17H,5,7,10,12-13H2,1-2H3
InChIKeyYRHWYOMJQGYPPD-UHFFFAOYSA-N
XLogP3.62
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile?
The IUPAC name of 2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile (CID 122137356) is 2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for 2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile?
The canonical SMILES for 2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile is Cc1ccccc1C1CC(C)N(CC(C#N)CCC#N)C1.
What is the InChIKey of 2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile?
The InChIKey is YRHWYOMJQGYPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-14-6-3-4-8-18(14)17-10-15(2)21(13-17)12-16(11-20)7-5-9-19/h3-4,6,8,15-17H,5,7,10,12-13H2,1-2H3.
What are the key properties of 2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile?
2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile has a molecular weight of 281.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 122137356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).