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

C15H20ClN3 — CID 63510514

IUPAC5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
SMILESCCN(CC)C1CCN(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C15H20ClN3/c1-3-18(4-2)14-7-8-19(11-14)15-6-5-13(16)9-12(15)10-17/h5-6,9,14H,3-4,7-8,11H2,1-2H3
InChIKeyMYHWMMNSLUFXPC-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.13
Rot. Bonds4

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

5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile (PubChem CID 63510514) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
PubChem CID63510514
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
SMILESCCN(CC)C1CCN(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C15H20ClN3/c1-3-18(4-2)14-7-8-19(11-14)15-6-5-13(16)9-12(15)10-17/h5-6,9,14H,3-4,7-8,11H2,1-2H3
InChIKeyMYHWMMNSLUFXPC-UHFFFAOYSA-N
XLogP3.13
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile (CID 63510514) is 5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile is CCN(CC)C1CCN(c2ccc(Cl)cc2C#N)C1.
What is the InChIKey of 5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile?
The InChIKey is MYHWMMNSLUFXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-3-18(4-2)14-7-8-19(11-14)15-6-5-13(16)9-12(15)10-17/h5-6,9,14H,3-4,7-8,11H2,1-2H3.
What are the key properties of 5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile?
5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 63510514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).