2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol

C22H25FN2O — CID 139552191

IUPAC2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
SMILESOc1c(F)cc(/C=C/c2ccc(N3CCCC3)cc2)cc1CNC1CC1
InChIInChI=1S/C22H25FN2O/c23-21-14-17(13-18(22(21)26)15-24-19-7-8-19)4-3-16-5-9-20(10-6-16)25-11-1-2-12-25/h3-6,9-10,13-14,19,24,26H,1-2,7-8,11-12,15H2/b4-3+
InChIKeyWMGOODAEXZCRGU-ONEGZZNKSA-N
MW352.45 g/mol
LogP4.55
Rot. Bonds6

About 2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol

2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol (PubChem CID 139552191) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol.

Molecular Properties

Compound Name2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
PubChem CID139552191
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
SMILESOc1c(F)cc(/C=C/c2ccc(N3CCCC3)cc2)cc1CNC1CC1
InChIInChI=1S/C22H25FN2O/c23-21-14-17(13-18(22(21)26)15-24-19-7-8-19)4-3-16-5-9-20(10-6-16)25-11-1-2-12-25/h3-6,9-10,13-14,19,24,26H,1-2,7-8,11-12,15H2/b4-3+
InChIKeyWMGOODAEXZCRGU-ONEGZZNKSA-N
XLogP4.55
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
The IUPAC name of 2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol (CID 139552191) is 2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol.
What is the SMILES notation for 2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
The canonical SMILES for 2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol is Oc1c(F)cc(/C=C/c2ccc(N3CCCC3)cc2)cc1CNC1CC1.
What is the InChIKey of 2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
The InChIKey is WMGOODAEXZCRGU-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H25FN2O/c23-21-14-17(13-18(22(21)26)15-24-19-7-8-19)4-3-16-5-9-20(10-6-16)25-11-1-2-12-25/h3-6,9-10,13-14,19,24,26H,1-2,7-8,11-12,15H2/b4-3+.
What are the key properties of 2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol has a molecular weight of 352.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclopropylamino)methyl]-6-fluoro-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol is sourced from PubChem (CID 139552191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).