4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline

C27H31FN2O2 — CID 23539018

IUPAC4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline
SMILESCOc1cc(-c2ccc(NCC=C(C)C)cc2F)c(OC)cc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C27H31FN2O2/c1-18(2)13-14-29-20-9-12-22(25(28)15-20)24-17-26(31-5)23(16-27(24)32-6)19-7-10-21(11-8-19)30(3)4/h7-13,15-17,29H,14H2,1-6H3
InChIKeyJWRMHHUFFYRSFS-UHFFFAOYSA-N
MW434.56 g/mol
LogP6.62
Rot. Bonds8

About 4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline

4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline (PubChem CID 23539018) has the molecular formula C27H31FN2O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline.

Molecular Properties

Compound Name4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline
PubChem CID23539018
Molecular FormulaC27H31FN2O2
Molecular Weight434.56 g/mol
Exact Mass434.24
IUPAC Name4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline
SMILESCOc1cc(-c2ccc(NCC=C(C)C)cc2F)c(OC)cc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C27H31FN2O2/c1-18(2)13-14-29-20-9-12-22(25(28)15-20)24-17-26(31-5)23(16-27(24)32-6)19-7-10-21(11-8-19)30(3)4/h7-13,15-17,29H,14H2,1-6H3
InChIKeyJWRMHHUFFYRSFS-UHFFFAOYSA-N
XLogP6.62
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 56.62
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 4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline?
The IUPAC name of 4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline (CID 23539018) is 4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline.
What is the SMILES notation for 4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline?
The canonical SMILES for 4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline is COc1cc(-c2ccc(NCC=C(C)C)cc2F)c(OC)cc1-c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline?
The InChIKey is JWRMHHUFFYRSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O2/c1-18(2)13-14-29-20-9-12-22(25(28)15-20)24-17-26(31-5)23(16-27(24)32-6)19-7-10-21(11-8-19)30(3)4/h7-13,15-17,29H,14H2,1-6H3.
What are the key properties of 4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline?
4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline has a molecular weight of 434.56 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline is sourced from PubChem (CID 23539018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).