4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol

C17H27NO3 — CID 64804395

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(CO)CCOc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C17H27NO3/c1-12(2)18-14(11-19)8-9-20-15-7-5-6-13-10-17(3,4)21-16(13)15/h5-7,12,14,18-19H,8-11H2,1-4H3
InChIKeyIMHGQSWOBKTTAM-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.53
Rot. Bonds7

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol (PubChem CID 64804395) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol
PubChem CID64804395
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(CO)CCOc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C17H27NO3/c1-12(2)18-14(11-19)8-9-20-15-7-5-6-13-10-17(3,4)21-16(13)15/h5-7,12,14,18-19H,8-11H2,1-4H3
InChIKeyIMHGQSWOBKTTAM-UHFFFAOYSA-N
XLogP2.53
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol (CID 64804395) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol is CC(C)NC(CO)CCOc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol?
The InChIKey is IMHGQSWOBKTTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)18-14(11-19)8-9-20-15-7-5-6-13-10-17(3,4)21-16(13)15/h5-7,12,14,18-19H,8-11H2,1-4H3.
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol has a molecular weight of 293.41 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 64804395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).