(2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol

C13H21NO2 — CID 103906554

IUPAC(2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol
SMILESC[C@H](O)CNC1CC(C)(C)Cc2occc21
InChIInChI=1S/C13H21NO2/c1-9(15)8-14-11-6-13(2,3)7-12-10(11)4-5-16-12/h4-5,9,11,14-15H,6-8H2,1-3H3/t9-,11?/m0/s1
InChIKeyAYZLOKAAYYFJJN-FTNKSUMCSA-N
MW223.32 g/mol
LogP2.26
Rot. Bonds3

About (2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol

(2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol (PubChem CID 103906554) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol
PubChem CID103906554
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol
SMILESC[C@H](O)CNC1CC(C)(C)Cc2occc21
InChIInChI=1S/C13H21NO2/c1-9(15)8-14-11-6-13(2,3)7-12-10(11)4-5-16-12/h4-5,9,11,14-15H,6-8H2,1-3H3/t9-,11?/m0/s1
InChIKeyAYZLOKAAYYFJJN-FTNKSUMCSA-N
XLogP2.26
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol (CID 103906554) is (2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol is C[C@H](O)CNC1CC(C)(C)Cc2occc21.
What is the InChIKey of (2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol?
The InChIKey is AYZLOKAAYYFJJN-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(15)8-14-11-6-13(2,3)7-12-10(11)4-5-16-12/h4-5,9,11,14-15H,6-8H2,1-3H3/t9-,11?/m0/s1.
What are the key properties of (2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol?
(2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol has a molecular weight of 223.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol is sourced from PubChem (CID 103906554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).