[5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C16H17NO3 — CID 12002315

IUPAC[5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCOc1ccccc1-c1cccc2c1OC(CN)CO2
InChIInChI=1S/C16H17NO3/c1-18-14-7-3-2-5-12(14)13-6-4-8-15-16(13)20-11(9-17)10-19-15/h2-8,11H,9-10,17H2,1H3
InChIKeyFWTWUGLQNNOJLL-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.46
Rot. Bonds3

About [5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

[5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 12002315) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is [5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID12002315
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name[5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCOc1ccccc1-c1cccc2c1OC(CN)CO2
InChIInChI=1S/C16H17NO3/c1-18-14-7-3-2-5-12(14)13-6-4-8-15-16(13)20-11(9-17)10-19-15/h2-8,11H,9-10,17H2,1H3
InChIKeyFWTWUGLQNNOJLL-UHFFFAOYSA-N
XLogP2.46
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 12002315) is [5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is COc1ccccc1-c1cccc2c1OC(CN)CO2.
What is the InChIKey of [5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is FWTWUGLQNNOJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-18-14-7-3-2-5-12(14)13-6-4-8-15-16(13)20-11(9-17)10-19-15/h2-8,11H,9-10,17H2,1H3.
What are the key properties of [5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
[5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 271.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 12002315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).