N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine

C13H16FNO — CID 81304172

IUPACN-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine
SMILESC#CCC(NCC)c1ccc(OC)cc1F
InChIInChI=1S/C13H16FNO/c1-4-6-13(15-5-2)11-8-7-10(16-3)9-12(11)14/h1,7-9,13,15H,5-6H2,2-3H3
InChIKeyIYLAMJZCZOHFEK-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.51
Rot. Bonds5

About N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine

N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine (PubChem CID 81304172) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine
PubChem CID81304172
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC NameN-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine
SMILESC#CCC(NCC)c1ccc(OC)cc1F
InChIInChI=1S/C13H16FNO/c1-4-6-13(15-5-2)11-8-7-10(16-3)9-12(11)14/h1,7-9,13,15H,5-6H2,2-3H3
InChIKeyIYLAMJZCZOHFEK-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.51
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

N,3-diethyl-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine
CID 82922285
N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-methoxybutan-1-amine
CID 103395819
N,3-diethyl-1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81301494
4-[2-(ethylamino)-2-(2-fluoro-4-methoxyphenyl)ethyl]phenol
CID 81301341
N-ethyl-4-ethylsulfonyl-1-(2-fluoro-4-methoxyphenyl)butan-1-amine
CID 81301655
3-cyclopentyl-N-ethyl-1-(2-fluoro-4-methoxyphenyl)propan-1-amine
CID 43561458
N-ethyl-3-(2-fluoro-4-methoxyphenyl)butan-2-amine
CID 103396650
N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-methylbutan-1-amine
CID 43561454
1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine
CID 114977581
N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 81304833
N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-pyridin-2-ylethanamine
CID 81304832
N-[(2-fluoro-4-methoxyphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 43561465

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine?
The IUPAC name of N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine (CID 81304172) is N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine?
The canonical SMILES for N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine is C#CCC(NCC)c1ccc(OC)cc1F.
What is the InChIKey of N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine?
The InChIKey is IYLAMJZCZOHFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-4-6-13(15-5-2)11-8-7-10(16-3)9-12(11)14/h1,7-9,13,15H,5-6H2,2-3H3.
What are the key properties of N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine?
N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine has a molecular weight of 221.28 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine is sourced from PubChem (CID 81304172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).