1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine

C12H14FNO — CID 114976941

IUPAC1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H14FNO/c1-4-5-11(14-2)9-6-7-12(15-3)10(13)8-9/h1,6-8,11,14H,5H2,2-3H3
InChIKeyVYNUMGIHWZVKRA-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.12
Rot. Bonds4

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

1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine (PubChem CID 114976941) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine
PubChem CID114976941
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H14FNO/c1-4-5-11(14-2)9-6-7-12(15-3)10(13)8-9/h1,6-8,11,14H,5H2,2-3H3
InChIKeyVYNUMGIHWZVKRA-UHFFFAOYSA-N
XLogP2.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-N-methylhex-5-yn-1-amine
CID 105033634
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol
CID 116831365
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725240
1-(3-fluoro-4-methoxyphenyl)-N-methylhex-4-yn-1-amine
CID 105037077
1-(3-fluoro-4-methoxyphenyl)-N,3,4,4-tetramethylpentan-1-amine
CID 55261480
1-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-yn-1-amine
CID 104995350
2-ethylsulfanyl-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 65127588
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-propoxyethanamine
CID 62797505
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propanamide
CID 65236183
1-(3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 62602257
2-tert-butylsulfanyl-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 65132898
1-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954300

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine (CID 114976941) is 1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine is C#CCC(NC)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine?
The InChIKey is VYNUMGIHWZVKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-4-5-11(14-2)9-6-7-12(15-3)10(13)8-9/h1,6-8,11,14H,5H2,2-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine?
1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine has a molecular weight of 207.25 g/mol, XLogP of 2.12, 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)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 114976941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).