1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine

C22H25FN2O — CID 135164785

IUPAC1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine
SMILESC=CCOc1cc(/C=C/c2ccc(F)cc2)cc(CNCC2CNC2)c1
InChIInChI=1S/C22H25FN2O/c1-2-9-26-22-11-18(4-3-17-5-7-21(23)8-6-17)10-19(12-22)13-24-14-20-15-25-16-20/h2-8,10-12,20,24-25H,1,9,13-16H2/b4-3+
InChIKeySUUBDCAXJFMTPV-ONEGZZNKSA-N
MW352.45 g/mol
LogP3.87
Rot. Bonds9

About 1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine

1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine (PubChem CID 135164785) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine
PubChem CID135164785
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine
SMILESC=CCOc1cc(/C=C/c2ccc(F)cc2)cc(CNCC2CNC2)c1
InChIInChI=1S/C22H25FN2O/c1-2-9-26-22-11-18(4-3-17-5-7-21(23)8-6-17)10-19(12-22)13-24-14-20-15-25-16-20/h2-8,10-12,20,24-25H,1,9,13-16H2/b4-3+
InChIKeySUUBDCAXJFMTPV-ONEGZZNKSA-N
XLogP3.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]methanamine
CID 135164831
1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine
CID 135174194
N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine
CID 135174217
2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide
CID 135174197
N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 140880496
1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine
CID 135174140
1-(azetidin-3-yl)-N-[[3-[(5-methyl-1,2-oxazol-3-yl)methoxy]-5-prop-2-enoxyphenyl]methyl]methanamine
CID 135164915
4-[(E)-2-[3,5-bis(prop-2-enoxy)phenyl]ethenyl]phenol
CID 174686350
N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide
CID 135174196
1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
CID 135164809
1,4-bis[2-(4-prop-2-enoxyphenyl)ethenyl]benzene
CID 89211050
1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
CID 135174192

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine?
The IUPAC name of 1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine (CID 135164785) is 1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine.
What is the SMILES notation for 1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine?
The canonical SMILES for 1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine is C=CCOc1cc(/C=C/c2ccc(F)cc2)cc(CNCC2CNC2)c1.
What is the InChIKey of 1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine?
The InChIKey is SUUBDCAXJFMTPV-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-2-9-26-22-11-18(4-3-17-5-7-21(23)8-6-17)10-19(12-22)13-24-14-20-15-25-16-20/h2-8,10-12,20,24-25H,1,9,13-16H2/b4-3+.
What are the key properties of 1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine?
1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine has a molecular weight of 352.45 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine is sourced from PubChem (CID 135164785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).