[3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine

C16H23NO3 — CID 115942815

IUPAC[3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine
SMILESCC(C)(C)OCCOCc1c(CN)oc2ccccc12
InChIInChI=1S/C16H23NO3/c1-16(2,3)19-9-8-18-11-13-12-6-4-5-7-14(12)20-15(13)10-17/h4-7H,8-11,17H2,1-3H3
InChIKeyBAJJQFHWXBMTCW-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.22
Rot. Bonds6

About [3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine

[3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine (PubChem CID 115942815) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine
PubChem CID115942815
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine
SMILESCC(C)(C)OCCOCc1c(CN)oc2ccccc12
InChIInChI=1S/C16H23NO3/c1-16(2,3)19-9-8-18-11-13-12-6-4-5-7-14(12)20-15(13)10-17/h4-7H,8-11,17H2,1-3H3
InChIKeyBAJJQFHWXBMTCW-UHFFFAOYSA-N
XLogP3.22
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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 [3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine?
The IUPAC name of [3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine (CID 115942815) is [3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine is CC(C)(C)OCCOCc1c(CN)oc2ccccc12.
What is the InChIKey of [3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine?
The InChIKey is BAJJQFHWXBMTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)19-9-8-18-11-13-12-6-4-5-7-14(12)20-15(13)10-17/h4-7H,8-11,17H2,1-3H3.
What are the key properties of [3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine?
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine has a molecular weight of 277.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 115942815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).