N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine

C19H25NO — CID 106654255

IUPACN-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1coc2ccccc12
InChIInChI=1S/C19H25NO/c1-2-20-19(15-10-6-4-3-5-7-11-15)17-14-21-18-13-9-8-12-16(17)18/h8-10,12-14,19-20H,2-7,11H2,1H3/b15-10+
InChIKeyGBZKXIGILDOTRO-XNTDXEJSSA-N
MW283.42 g/mol
LogP5.36
Rot. Bonds4

About N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine

N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine (PubChem CID 106654255) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine
PubChem CID106654255
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC NameN-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1coc2ccccc12
InChIInChI=1S/C19H25NO/c1-2-20-19(15-10-6-4-3-5-7-11-15)17-14-21-18-13-9-8-12-16(17)18/h8-10,12-14,19-20H,2-7,11H2,1H3/b15-10+
InChIKeyGBZKXIGILDOTRO-XNTDXEJSSA-N
XLogP5.36
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-benzofuran-3-yl(cyclohepten-1-yl)methyl]hydrazine
CID 106649457
N-[cyclohexen-1-yl-(2-methylphenyl)methyl]ethanamine
CID 55034558
N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine
CID 103718540
N-[cyclopenten-1-yl-(2-iodophenyl)methyl]ethanamine
CID 62078356
N-[(2-bromo-3-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656684
N-[cyclohexen-1-yl-(3-methylfuran-2-yl)methyl]ethanamine
CID 62078327
N-[cyclopenten-1-yl(phenyl)methyl]ethanamine
CID 62077860
N-[cyclohexen-1-yl-(2-methyl-3-pyridinyl)methyl]ethanamine
CID 106657373
N-[(5-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656484
N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106652927
N-[[(1E)-cycloocten-1-yl]-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 106654391
N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656210

Frequently Asked Questions

What is the IUPAC name of N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The IUPAC name of N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine (CID 106654255) is N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine.
What is the SMILES notation for N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The canonical SMILES for N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine is CCNC(/C1=C/CCCCCC1)c1coc2ccccc12.
What is the InChIKey of N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The InChIKey is GBZKXIGILDOTRO-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H25NO/c1-2-20-19(15-10-6-4-3-5-7-11-15)17-14-21-18-13-9-8-12-16(17)18/h8-10,12-14,19-20H,2-7,11H2,1H3/b15-10+.
What are the key properties of N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine?
N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine has a molecular weight of 283.42 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine is sourced from PubChem (CID 106654255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).