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

C12H16FNO — CID 82811076

IUPAC(E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine
SMILESCNCC/C=C/c1cccc(OC)c1F
InChIInChI=1S/C12H16FNO/c1-14-9-4-3-6-10-7-5-8-11(15-2)12(10)13/h3,5-8,14H,4,9H2,1-2H3/b6-3+
InChIKeyYMAFNGWUUJCXNF-ZZXKWVIFSA-N
MW209.26 g/mol
LogP2.46
Rot. Bonds5

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

(E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine (PubChem CID 82811076) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is (E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine
PubChem CID82811076
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name(E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine
SMILESCNCC/C=C/c1cccc(OC)c1F
InChIInChI=1S/C12H16FNO/c1-14-9-4-3-6-10-7-5-8-11(15-2)12(10)13/h3,5-8,14H,4,9H2,1-2H3/b6-3+
InChIKeyYMAFNGWUUJCXNF-ZZXKWVIFSA-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'}

Analyze (E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-3-[4-(methylamino)but-1-enyl]phenol
CID 170495366
4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 170495635
(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
CID 107514676
4-(2-fluoro-3-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496164
(E)-4-(2-fluoro-4-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 103396908
2-fluoro-1-methoxy-3-[(E)-3-methylbut-1-enyl]benzene
CID 58566552
4-(4-methoxy-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495538
4-(2-fluoro-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495257
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496160
4-(4-fluoro-2-methylphenyl)-N-methylbut-3-en-1-amine
CID 79591290
N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170496226

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine?
The IUPAC name of (E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine (CID 82811076) is (E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for (E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine is CNCC/C=C/c1cccc(OC)c1F.
What is the InChIKey of (E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine?
The InChIKey is YMAFNGWUUJCXNF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H16FNO/c1-14-9-4-3-6-10-7-5-8-11(15-2)12(10)13/h3,5-8,14H,4,9H2,1-2H3/b6-3+.
What are the key properties of (E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine?
(E)-4-(2-fluoro-3-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 (E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 82811076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).