(1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol

C10H15NO3 — CID 7144945

IUPAC(1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol
SMILESNC[C@@H](O)C1=C[C@H]2OCCO[C@H]2C=C1
InChIInChI=1S/C10H15NO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5,8-10,12H,3-4,6,11H2/t8-,9+,10-/m1/s1
InChIKeyRVCNVQMWGDWJIO-KXUCPTDWSA-N
MW197.23 g/mol
LogP-0.41
Rot. Bonds2

About (1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol

(1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol (PubChem CID 7144945) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol.

Molecular Properties

Compound Name(1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol
PubChem CID7144945
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol
SMILESNC[C@@H](O)C1=C[C@H]2OCCO[C@H]2C=C1
InChIInChI=1S/C10H15NO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5,8-10,12H,3-4,6,11H2/t8-,9+,10-/m1/s1
InChIKeyRVCNVQMWGDWJIO-KXUCPTDWSA-N
XLogP-0.41
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol?
The IUPAC name of (1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol (CID 7144945) is (1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol.
What is the SMILES notation for (1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol?
The canonical SMILES for (1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol is NC[C@@H](O)C1=C[C@H]2OCCO[C@H]2C=C1.
What is the InChIKey of (1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol?
The InChIKey is RVCNVQMWGDWJIO-KXUCPTDWSA-N. The full InChI is InChI=1S/C10H15NO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5,8-10,12H,3-4,6,11H2/t8-,9+,10-/m1/s1.
What are the key properties of (1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol?
(1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol has a molecular weight of 197.23 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4aR,8aS)-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-yl]-2-aminoethanol is sourced from PubChem (CID 7144945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).