N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

C15H18FN3O — CID 66365475

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C15H18FN3O/c1-19-7-6-18-15(19)4-5-17-10-13-9-11-8-12(16)2-3-14(11)20-13/h2-3,6-8,13,17H,4-5,9-10H2,1H3
InChIKeyYJVFSPQLNJLRQG-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.70
Rot. Bonds5

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (PubChem CID 66365475) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
PubChem CID66365475
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C15H18FN3O/c1-19-7-6-18-15(19)4-5-17-10-13-9-11-8-12(16)2-3-14(11)20-13/h2-3,6-8,13,17H,4-5,9-10H2,1H3
InChIKeyYJVFSPQLNJLRQG-UHFFFAOYSA-N
XLogP1.70
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 66365064
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106400961
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylbutan-1-amine
CID 66363121
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-3-yn-1-amine
CID 116643892
N-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 66360684
1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 66364689
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 66365861
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethylbutan-1-amine
CID 66363725
1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106399125
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66364695
1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)-N-[(6-methyl-3-pyridinyl)methyl]methanamine
CID 66362951
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
CID 79770126

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (CID 66365475) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is Cn1ccnc1CCNCC1Cc2cc(F)ccc2O1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The InChIKey is YJVFSPQLNJLRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-19-7-6-18-15(19)4-5-17-10-13-9-11-8-12(16)2-3-14(11)20-13/h2-3,6-8,13,17H,4-5,9-10H2,1H3.
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine has a molecular weight of 275.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is sourced from PubChem (CID 66365475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).