2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile

C14H19N3 — CID 81465342

IUPAC2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile
SMILESCC1CN(c2ccccc2C#N)CC1N(C)C
InChIInChI=1S/C14H19N3/c1-11-9-17(10-14(11)16(2)3)13-7-5-4-6-12(13)8-15/h4-7,11,14H,9-10H2,1-3H3
InChIKeyNMHYFXBZIHZMKF-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.94
Rot. Bonds2

About 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile

2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile (PubChem CID 81465342) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile
PubChem CID81465342
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile
SMILESCC1CN(c2ccccc2C#N)CC1N(C)C
InChIInChI=1S/C14H19N3/c1-11-9-17(10-14(11)16(2)3)13-7-5-4-6-12(13)8-15/h4-7,11,14H,9-10H2,1-3H3
InChIKeyNMHYFXBZIHZMKF-UHFFFAOYSA-N
XLogP1.94
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile (CID 81465342) is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile is CC1CN(c2ccccc2C#N)CC1N(C)C.
What is the InChIKey of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile?
The InChIKey is NMHYFXBZIHZMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-9-17(10-14(11)16(2)3)13-7-5-4-6-12(13)8-15/h4-7,11,14H,9-10H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile?
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 81465342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).