2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile

C16H23N3 — CID 107927459

IUPAC2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile
SMILESCCN(CC)C1CCN(c2ccc(C)cc2C#N)C1
InChIInChI=1S/C16H23N3/c1-4-18(5-2)15-8-9-19(12-15)16-7-6-13(3)10-14(16)11-17/h6-7,10,15H,4-5,8-9,12H2,1-3H3
InChIKeyZECOVSMZNRYGOI-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.79
Rot. Bonds4

About 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile

2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile (PubChem CID 107927459) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile
PubChem CID107927459
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile
SMILESCCN(CC)C1CCN(c2ccc(C)cc2C#N)C1
InChIInChI=1S/C16H23N3/c1-4-18(5-2)15-8-9-19(12-15)16-7-6-13(3)10-14(16)11-17/h6-7,10,15H,4-5,8-9,12H2,1-3H3
InChIKeyZECOVSMZNRYGOI-UHFFFAOYSA-N
XLogP2.79
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile?
The IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile (CID 107927459) is 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile?
The canonical SMILES for 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile is CCN(CC)C1CCN(c2ccc(C)cc2C#N)C1.
What is the InChIKey of 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile?
The InChIKey is ZECOVSMZNRYGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-4-18(5-2)15-8-9-19(12-15)16-7-6-13(3)10-14(16)11-17/h6-7,10,15H,4-5,8-9,12H2,1-3H3.
What are the key properties of 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile?
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile is sourced from PubChem (CID 107927459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).