1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine

C23H29FN2O2 — CID 119123332

IUPAC1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine
SMILESC=CCc1cc(CNCc2c(F)cccc2N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C23H29FN2O2/c1-4-8-18-13-17(14-22(27-2)23(18)28-3)15-25-16-19-20(24)9-7-10-21(19)26-11-5-6-12-26/h4,7,9-10,13-14,25H,1,5-6,8,11-12,15-16H2,2-3H3
InChIKeyMBNXGSBOXKKBCS-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.46
Rot. Bonds9

About 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine

1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine (PubChem CID 119123332) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine
PubChem CID119123332
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine
SMILESC=CCc1cc(CNCc2c(F)cccc2N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C23H29FN2O2/c1-4-8-18-13-17(14-22(27-2)23(18)28-3)15-25-16-19-20(24)9-7-10-21(19)26-11-5-6-12-26/h4,7,9-10,13-14,25H,1,5-6,8,11-12,15-16H2,2-3H3
InChIKeyMBNXGSBOXKKBCS-UHFFFAOYSA-N
XLogP4.46
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine?
The IUPAC name of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine (CID 119123332) is 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine?
The canonical SMILES for 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine is C=CCc1cc(CNCc2c(F)cccc2N2CCCC2)cc(OC)c1OC.
What is the InChIKey of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine?
The InChIKey is MBNXGSBOXKKBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-4-8-18-13-17(14-22(27-2)23(18)28-3)15-25-16-19-20(24)9-7-10-21(19)26-11-5-6-12-26/h4,7,9-10,13-14,25H,1,5-6,8,11-12,15-16H2,2-3H3.
What are the key properties of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine?
1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine has a molecular weight of 384.50 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine is sourced from PubChem (CID 119123332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).