2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile

C18H27N3 — CID 62131420

IUPAC2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCN1CCC(c2ccccc2)C1
InChIInChI=1S/C18H27N3/c1-3-11-20-18(2,15-19)10-13-21-12-9-17(14-21)16-7-5-4-6-8-16/h4-8,17,20H,3,9-14H2,1-2H3
InChIKeyZBZXVLBFRZXXAH-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.15
Rot. Bonds7

About 2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile

2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile (PubChem CID 62131420) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile
PubChem CID62131420
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCN1CCC(c2ccccc2)C1
InChIInChI=1S/C18H27N3/c1-3-11-20-18(2,15-19)10-13-21-12-9-17(14-21)16-7-5-4-6-8-16/h4-8,17,20H,3,9-14H2,1-2H3
InChIKeyZBZXVLBFRZXXAH-UHFFFAOYSA-N
XLogP3.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile?
The IUPAC name of 2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile (CID 62131420) is 2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile is CCCNC(C)(C#N)CCN1CCC(c2ccccc2)C1.
What is the InChIKey of 2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile?
The InChIKey is ZBZXVLBFRZXXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-3-11-20-18(2,15-19)10-13-21-12-9-17(14-21)16-7-5-4-6-8-16/h4-8,17,20H,3,9-14H2,1-2H3.
What are the key properties of 2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile?
2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile has a molecular weight of 285.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile is sourced from PubChem (CID 62131420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).