2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine

C17H27NO2 — CID 82835230

IUPAC2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine
SMILESCc1cc2c(o1)CC(C)(C)CC2NCC1CCC(C)O1
InChIInChI=1S/C17H27NO2/c1-11-5-6-13(19-11)10-18-15-8-17(3,4)9-16-14(15)7-12(2)20-16/h7,11,13,15,18H,5-6,8-10H2,1-4H3
InChIKeyQTRGVHQDAUGUPJ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.76
Rot. Bonds3

About 2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine

2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine (PubChem CID 82835230) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine.

Molecular Properties

Compound Name2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine
PubChem CID82835230
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine
SMILESCc1cc2c(o1)CC(C)(C)CC2NCC1CCC(C)O1
InChIInChI=1S/C17H27NO2/c1-11-5-6-13(19-11)10-18-15-8-17(3,4)9-16-14(15)7-12(2)20-16/h7,11,13,15,18H,5-6,8-10H2,1-4H3
InChIKeyQTRGVHQDAUGUPJ-UHFFFAOYSA-N
XLogP3.76
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine?
The IUPAC name of 2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine (CID 82835230) is 2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine.
What is the SMILES notation for 2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine?
The canonical SMILES for 2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine is Cc1cc2c(o1)CC(C)(C)CC2NCC1CCC(C)O1.
What is the InChIKey of 2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine?
The InChIKey is QTRGVHQDAUGUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-11-5-6-13(19-11)10-18-15-8-17(3,4)9-16-14(15)7-12(2)20-16/h7,11,13,15,18H,5-6,8-10H2,1-4H3.
What are the key properties of 2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine?
2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine has a molecular weight of 277.41 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-N-[(5-methyloxolan-2-yl)methyl]-5,7-dihydro-4H-1-benzofuran-4-amine is sourced from PubChem (CID 82835230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).