1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine

C16H20FN3O — CID 106721388

IUPAC1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cn(CC2Cc3cc(F)ccc3O2)cn1
InChIInChI=1S/C16H20FN3O/c1-2-13(18)7-14-8-20(10-19-14)9-15-6-11-5-12(17)3-4-16(11)21-15/h3-5,8,10,13,15H,2,6-7,9,18H2,1H3
InChIKeyAEPXTYOGNXSMOE-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.31
Rot. Bonds5

About 1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine

1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine (PubChem CID 106721388) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine
PubChem CID106721388
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cn(CC2Cc3cc(F)ccc3O2)cn1
InChIInChI=1S/C16H20FN3O/c1-2-13(18)7-14-8-20(10-19-14)9-15-6-11-5-12(17)3-4-16(11)21-15/h3-5,8,10,13,15H,2,6-7,9,18H2,1H3
InChIKeyAEPXTYOGNXSMOE-UHFFFAOYSA-N
XLogP2.31
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine (CID 106721388) is 1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine is CCC(N)Cc1cn(CC2Cc3cc(F)ccc3O2)cn1.
What is the InChIKey of 1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine?
The InChIKey is AEPXTYOGNXSMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-2-13(18)7-14-8-20(10-19-14)9-15-6-11-5-12(17)3-4-16(11)21-15/h3-5,8,10,13,15H,2,6-7,9,18H2,1H3.
What are the key properties of 1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine?
1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine has a molecular weight of 289.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine is sourced from PubChem (CID 106721388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).