4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine

C12H16FNO — CID 170495635

IUPAC4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1ccc(F)cc1OC
InChIInChI=1S/C12H16FNO/c1-14-8-4-3-5-10-6-7-11(13)9-12(10)15-2/h3,5-7,9,14H,4,8H2,1-2H3
InChIKeyXWBZQKFNJQIZJA-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.46
Rot. Bonds5

About 4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine

4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine (PubChem CID 170495635) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine
PubChem CID170495635
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1ccc(F)cc1OC
InChIInChI=1S/C12H16FNO/c1-14-8-4-3-5-10-6-7-11(13)9-12(10)15-2/h3,5-7,9,14H,4,8H2,1-2H3
InChIKeyXWBZQKFNJQIZJA-UHFFFAOYSA-N
XLogP2.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-2-methylphenyl)-N-methylbut-3-en-1-amine
CID 79591290
(E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 82811076
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
3-(4-fluoro-2-methoxyphenyl)prop-2-en-1-ol
CID 67414979
(E)-4-(2-fluoro-4-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 103396908
4-(5-fluoro-2-methoxy-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495839
(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
CID 107514676
4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496009
4-(4-methoxy-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495538
4-(4-methoxy-3-methylphenyl)-N-methylbut-3-en-1-amine
CID 170495663
4-fluoro-2-methoxybenzaldehyde
CID 2774537
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine (CID 170495635) is 4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine is CNCCC=Cc1ccc(F)cc1OC.
What is the InChIKey of 4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine?
The InChIKey is XWBZQKFNJQIZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-14-8-4-3-5-10-6-7-11(13)9-12(10)15-2/h3,5-7,9,14H,4,8H2,1-2H3.
What are the key properties of 4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine?
4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine has a molecular weight of 209.26 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170495635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).