4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile

C25H25N3 — CID 142479144

IUPAC4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(CN3CC[C@H](N)C3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H25N3/c1-18-2-7-21(8-3-18)24-11-6-20(16-28-13-12-23(27)17-28)14-25(24)22-9-4-19(15-26)5-10-22/h2-11,14,23H,12-13,16-17,27H2,1H3/t23-/m0/s1
InChIKeyZJSRYKQMDPIRQD-QHCPKHFHSA-N
MW367.50 g/mol
LogP4.73
Rot. Bonds4

About 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile

4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile (PubChem CID 142479144) has the molecular formula C25H25N3 and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile
PubChem CID142479144
Molecular FormulaC25H25N3
Molecular Weight367.50 g/mol
Exact Mass367.20
IUPAC Name4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(CN3CC[C@H](N)C3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H25N3/c1-18-2-7-21(8-3-18)24-11-6-20(16-28-13-12-23(27)17-28)14-25(24)22-9-4-19(15-26)5-10-22/h2-11,14,23H,12-13,16-17,27H2,1H3/t23-/m0/s1
InChIKeyZJSRYKQMDPIRQD-QHCPKHFHSA-N
XLogP4.73
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile?
The IUPAC name of 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile (CID 142479144) is 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile is Cc1ccc(-c2ccc(CN3CC[C@H](N)C3)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile?
The InChIKey is ZJSRYKQMDPIRQD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N3/c1-18-2-7-21(8-3-18)24-11-6-20(16-28-13-12-23(27)17-28)14-25(24)22-9-4-19(15-26)5-10-22/h2-11,14,23H,12-13,16-17,27H2,1H3/t23-/m0/s1.
What are the key properties of 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile?
4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile has a molecular weight of 367.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-2-(4-methylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 142479144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).