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

C12H16FNO — CID 105004270

IUPAC1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H16FNO/c1-8(2)6-11(14)9-4-5-12(15-3)10(13)7-9/h4-5,7,11H,1,6,14H2,2-3H3
InChIKeyNQIINHFBYBSTOL-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.80
Rot. Bonds4

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

1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine (PubChem CID 105004270) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine
PubChem CID105004270
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H16FNO/c1-8(2)6-11(14)9-4-5-12(15-3)10(13)7-9/h4-5,7,11H,1,6,14H2,2-3H3
InChIKeyNQIINHFBYBSTOL-UHFFFAOYSA-N
XLogP2.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171221019
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
3-amino-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 65096717
(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 171225050
3-amino-3-(3-fluoro-4-methoxyphenyl)propanehydrazide
CID 116848734
(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 171220989
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-fluorophenol;hydrochloride
CID 171198768
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171210902
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 116861391
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-3-methylbut-3-en-1-amine
CID 171216475
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171205383

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine (CID 105004270) is 1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine is C=C(C)CC(N)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine?
The InChIKey is NQIINHFBYBSTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-8(2)6-11(14)9-4-5-12(15-3)10(13)7-9/h4-5,7,11H,1,6,14H2,2-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine?
1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine has a molecular weight of 209.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 105004270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).