N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine

C15H16FNO — CID 105077210

IUPACN-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine
SMILESC#CCC(NCC)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C15H16FNO/c1-4-6-13(17-5-2)15-10(3)12-9-11(16)7-8-14(12)18-15/h1,7-9,13,17H,5-6H2,2-3H3
InChIKeyBFBYUAKIPYILPN-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.55
Rot. Bonds4

About N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine

N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine (PubChem CID 105077210) has the molecular formula C15H16FNO and a molecular weight of 245.30 g/mol. Its IUPAC name is N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine
PubChem CID105077210
Molecular FormulaC15H16FNO
Molecular Weight245.30 g/mol
Exact Mass245.12
IUPAC NameN-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine
SMILESC#CCC(NCC)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C15H16FNO/c1-4-6-13(17-5-2)15-10(3)12-9-11(16)7-8-14(12)18-15/h1,7-9,13,17H,5-6H2,2-3H3
InChIKeyBFBYUAKIPYILPN-UHFFFAOYSA-N
XLogP3.55
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.55
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-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)butan-1-amine
CID 105080133
N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylidenepentan-1-amine
CID 105163861
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)butylhydrazine
CID 105282165
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-propylhexan-1-amine
CID 105129790
[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylpentyl]hydrazine
CID 105298446
N-[(5-chlorothiophen-2-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 105173343
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)pent-3-yn-1-ol
CID 105082433
[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-propan-2-yloxyethyl]hydrazine
CID 105323650
2-cyclobutyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-methylethanamine
CID 105151601
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-methyl-2-thiophen-3-ylethanamine
CID 105137498
2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran
CID 66778604
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105158996

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine?
The IUPAC name of N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine (CID 105077210) is N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine?
The canonical SMILES for N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine is C#CCC(NCC)c1oc2ccc(F)cc2c1C.
What is the InChIKey of N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine?
The InChIKey is BFBYUAKIPYILPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO/c1-4-6-13(17-5-2)15-10(3)12-9-11(16)7-8-14(12)18-15/h1,7-9,13,17H,5-6H2,2-3H3.
What are the key properties of N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine?
N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine has a molecular weight of 245.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine is sourced from PubChem (CID 105077210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).