4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol

C15H25NO2 — CID 86806739

IUPAC4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol
SMILESCC(O)CC(C)(C)CNC1CCCc2occc21
InChIInChI=1S/C15H25NO2/c1-11(17)9-15(2,3)10-16-13-5-4-6-14-12(13)7-8-18-14/h7-8,11,13,16-17H,4-6,9-10H2,1-3H3
InChIKeyHISUJKSCOSGBHZ-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.04
Rot. Bonds5

About 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol

4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol (PubChem CID 86806739) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol.

Molecular Properties

Compound Name4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol
PubChem CID86806739
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol
SMILESCC(O)CC(C)(C)CNC1CCCc2occc21
InChIInChI=1S/C15H25NO2/c1-11(17)9-15(2,3)10-16-13-5-4-6-14-12(13)7-8-18-14/h7-8,11,13,16-17H,4-6,9-10H2,1-3H3
InChIKeyHISUJKSCOSGBHZ-UHFFFAOYSA-N
XLogP3.04
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol?
The IUPAC name of 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol (CID 86806739) is 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol.
What is the SMILES notation for 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol?
The canonical SMILES for 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol is CC(O)CC(C)(C)CNC1CCCc2occc21.
What is the InChIKey of 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol?
The InChIKey is HISUJKSCOSGBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-11(17)9-15(2,3)10-16-13-5-4-6-14-12(13)7-8-18-14/h7-8,11,13,16-17H,4-6,9-10H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol?
4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol has a molecular weight of 251.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)pentan-2-ol is sourced from PubChem (CID 86806739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).