3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol

C15H21NO2 — CID 111778112

IUPAC3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol
SMILESCc1cc2cc(CNC(C)CCO)oc2cc1C
InChIInChI=1S/C15H21NO2/c1-10-6-13-8-14(9-16-12(3)4-5-17)18-15(13)7-11(10)2/h6-8,12,16-17H,4-5,9H2,1-3H3
InChIKeyHZWVZWLTDWCIHU-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.91
Rot. Bonds5

About 3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol

3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol (PubChem CID 111778112) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol
PubChem CID111778112
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol
SMILESCc1cc2cc(CNC(C)CCO)oc2cc1C
InChIInChI=1S/C15H21NO2/c1-10-6-13-8-14(9-16-12(3)4-5-17)18-15(13)7-11(10)2/h6-8,12,16-17H,4-5,9H2,1-3H3
InChIKeyHZWVZWLTDWCIHU-UHFFFAOYSA-N
XLogP2.91
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol?
The IUPAC name of 3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol (CID 111778112) is 3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol.
What is the SMILES notation for 3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol?
The canonical SMILES for 3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol is Cc1cc2cc(CNC(C)CCO)oc2cc1C.
What is the InChIKey of 3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol?
The InChIKey is HZWVZWLTDWCIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-6-13-8-14(9-16-12(3)4-5-17)18-15(13)7-11(10)2/h6-8,12,16-17H,4-5,9H2,1-3H3.
What are the key properties of 3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol?
3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol has a molecular weight of 247.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]butan-1-ol is sourced from PubChem (CID 111778112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).