7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol

C12H19NO2 — CID 112716333

IUPAC7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol
SMILESCc1cc2c(o1)C(O)(CN)C(C)(C)CC2
InChIInChI=1S/C12H19NO2/c1-8-6-9-4-5-11(2,3)12(14,7-13)10(9)15-8/h6,14H,4-5,7,13H2,1-3H3
InChIKeyPPEQTMZNDQASQS-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.71
Rot. Bonds1

About 7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol

7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol (PubChem CID 112716333) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol.

Molecular Properties

Compound Name7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol
PubChem CID112716333
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol
SMILESCc1cc2c(o1)C(O)(CN)C(C)(C)CC2
InChIInChI=1S/C12H19NO2/c1-8-6-9-4-5-11(2,3)12(14,7-13)10(9)15-8/h6,14H,4-5,7,13H2,1-3H3
InChIKeyPPEQTMZNDQASQS-UHFFFAOYSA-N
XLogP1.71
TPSA59.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol?
The IUPAC name of 7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol (CID 112716333) is 7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol.
What is the SMILES notation for 7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol?
The canonical SMILES for 7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol is Cc1cc2c(o1)C(O)(CN)C(C)(C)CC2.
What is the InChIKey of 7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol?
The InChIKey is PPEQTMZNDQASQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8-6-9-4-5-11(2,3)12(14,7-13)10(9)15-8/h6,14H,4-5,7,13H2,1-3H3.
What are the key properties of 7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol?
7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol has a molecular weight of 209.29 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-2,6,6-trimethyl-4,5-dihydro-1-benzofuran-7-ol is sourced from PubChem (CID 112716333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).