2,2,4-trimethyl-3H-1-benzofuran-7-amine

C11H15NO — CID 3753347

IUPAC2,2,4-trimethyl-3H-1-benzofuran-7-amine
SMILESCc1ccc(N)c2c1CC(C)(C)O2
InChIInChI=1S/C11H15NO/c1-7-4-5-9(12)10-8(7)6-11(2,3)13-10/h4-5H,6,12H2,1-3H3
InChIKeyKVJDAYCNXKJDNZ-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.29
Rot. Bonds

About 2,2,4-trimethyl-3H-1-benzofuran-7-amine

2,2,4-trimethyl-3H-1-benzofuran-7-amine (PubChem CID 3753347) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2,2,4-trimethyl-3H-1-benzofuran-7-amine.

Molecular Properties

Compound Name2,2,4-trimethyl-3H-1-benzofuran-7-amine
PubChem CID3753347
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2,2,4-trimethyl-3H-1-benzofuran-7-amine
SMILESCc1ccc(N)c2c1CC(C)(C)O2
InChIInChI=1S/C11H15NO/c1-7-4-5-9(12)10-8(7)6-11(2,3)13-10/h4-5H,6,12H2,1-3H3
InChIKeyKVJDAYCNXKJDNZ-UHFFFAOYSA-N
XLogP2.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-3H-1-benzofuran-7-amine?
The IUPAC name of 2,2,4-trimethyl-3H-1-benzofuran-7-amine (CID 3753347) is 2,2,4-trimethyl-3H-1-benzofuran-7-amine.
What is the SMILES notation for 2,2,4-trimethyl-3H-1-benzofuran-7-amine?
The canonical SMILES for 2,2,4-trimethyl-3H-1-benzofuran-7-amine is Cc1ccc(N)c2c1CC(C)(C)O2.
What is the InChIKey of 2,2,4-trimethyl-3H-1-benzofuran-7-amine?
The InChIKey is KVJDAYCNXKJDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-7-4-5-9(12)10-8(7)6-11(2,3)13-10/h4-5H,6,12H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-3H-1-benzofuran-7-amine?
2,2,4-trimethyl-3H-1-benzofuran-7-amine has a molecular weight of 177.25 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3H-1-benzofuran-7-amine is sourced from PubChem (CID 3753347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).