[2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine

C16H23NO3 — CID 106667673

IUPAC[2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine
SMILESCOC(C)(C)CCOCc1oc2ccccc2c1CN
InChIInChI=1S/C16H23NO3/c1-16(2,18-3)8-9-19-11-15-13(10-17)12-6-4-5-7-14(12)20-15/h4-7H,8-11,17H2,1-3H3
InChIKeyQXZYYVVKDQABRN-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.22
Rot. Bonds7

About [2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine

[2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine (PubChem CID 106667673) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine.

Molecular Properties

Compound Name[2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine
PubChem CID106667673
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine
SMILESCOC(C)(C)CCOCc1oc2ccccc2c1CN
InChIInChI=1S/C16H23NO3/c1-16(2,18-3)8-9-19-11-15-13(10-17)12-6-4-5-7-14(12)20-15/h4-7H,8-11,17H2,1-3H3
InChIKeyQXZYYVVKDQABRN-UHFFFAOYSA-N
XLogP3.22
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine?
The IUPAC name of [2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine (CID 106667673) is [2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine.
What is the SMILES notation for [2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine?
The canonical SMILES for [2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine is COC(C)(C)CCOCc1oc2ccccc2c1CN.
What is the InChIKey of [2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine?
The InChIKey is QXZYYVVKDQABRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,18-3)8-9-19-11-15-13(10-17)12-6-4-5-7-14(12)20-15/h4-7H,8-11,17H2,1-3H3.
What are the key properties of [2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine?
[2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine has a molecular weight of 277.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine is sourced from PubChem (CID 106667673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).