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

C17H25N3 — CID 63028538

IUPAC4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN1CCC(c2ccccc2)C1
InChIInChI=1S/C17H25N3/c1-2-10-19-17(13-18)9-12-20-11-8-16(14-20)15-6-4-3-5-7-15/h3-7,16-17,19H,2,8-12,14H2,1H3
InChIKeyODLVOSLKEKPUOR-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.76
Rot. Bonds7

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

4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile (PubChem CID 63028538) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile
PubChem CID63028538
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN1CCC(c2ccccc2)C1
InChIInChI=1S/C17H25N3/c1-2-10-19-17(13-18)9-12-20-11-8-16(14-20)15-6-4-3-5-7-15/h3-7,16-17,19H,2,8-12,14H2,1H3
InChIKeyODLVOSLKEKPUOR-UHFFFAOYSA-N
XLogP2.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile (CID 63028538) is 4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile is CCCNC(C#N)CCN1CCC(c2ccccc2)C1.
What is the InChIKey of 4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile?
The InChIKey is ODLVOSLKEKPUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-2-10-19-17(13-18)9-12-20-11-8-16(14-20)15-6-4-3-5-7-15/h3-7,16-17,19H,2,8-12,14H2,1H3.
What are the key properties of 4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile?
4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile has a molecular weight of 271.41 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile is sourced from PubChem (CID 63028538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).