N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine

C22H26N2 — CID 89044637

IUPACN-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine
SMILESC/C(=C\N=C(/C)[C@@H]1CCCN1)c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N2/c1-16-6-8-20(9-7-16)21-12-10-19(11-13-21)17(2)15-24-18(3)22-5-4-14-23-22/h6-13,15,22-23H,4-5,14H2,1-3H3/b17-15+,24-18+/t22-/m0/s1
InChIKeyJCFGNWDRHSGZBQ-DYFKHHOXSA-N
MW318.46 g/mol
LogP5.24
Rot. Bonds4

About N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine

N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine (PubChem CID 89044637) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine.

Molecular Properties

Compound NameN-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine
PubChem CID89044637
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC NameN-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine
SMILESC/C(=C\N=C(/C)[C@@H]1CCCN1)c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N2/c1-16-6-8-20(9-7-16)21-12-10-19(11-13-21)17(2)15-24-18(3)22-5-4-14-23-22/h6-13,15,22-23H,4-5,14H2,1-3H3/b17-15+,24-18+/t22-/m0/s1
InChIKeyJCFGNWDRHSGZBQ-DYFKHHOXSA-N
XLogP5.24
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine?
The IUPAC name of N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine (CID 89044637) is N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine.
What is the SMILES notation for N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine?
The canonical SMILES for N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine is C/C(=C\N=C(/C)[C@@H]1CCCN1)c1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine?
The InChIKey is JCFGNWDRHSGZBQ-DYFKHHOXSA-N. The full InChI is InChI=1S/C22H26N2/c1-16-6-8-20(9-7-16)21-12-10-19(11-13-21)17(2)15-24-18(3)22-5-4-14-23-22/h6-13,15,22-23H,4-5,14H2,1-3H3/b17-15+,24-18+/t22-/m0/s1.
What are the key properties of N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine?
N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine has a molecular weight of 318.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[4-(4-methylphenyl)phenyl]prop-1-enyl]-1-[(2S)-pyrrolidin-2-yl]ethanimine is sourced from PubChem (CID 89044637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).