(1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine

C19H21NO2 — CID 10171716

IUPAC(1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
SMILESCN(C)[C@H]1C[C@@H](C2=CC=C3OCOC=C3C2)c2ccccc21
InChIInChI=1S/C19H21NO2/c1-20(2)18-10-17(15-5-3-4-6-16(15)18)13-7-8-19-14(9-13)11-21-12-22-19/h3-8,11,17-18H,9-10,12H2,1-2H3/t17-,18-/m0/s1
InChIKeyKJCOCFABXODDBG-ROUUACIJSA-N
MW295.38 g/mol
LogP3.88
Rot. Bonds2

About (1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine

(1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 10171716) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
PubChem CID10171716
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
SMILESCN(C)[C@H]1C[C@@H](C2=CC=C3OCOC=C3C2)c2ccccc21
InChIInChI=1S/C19H21NO2/c1-20(2)18-10-17(15-5-3-4-6-16(15)18)13-7-8-19-14(9-13)11-21-12-22-19/h3-8,11,17-18H,9-10,12H2,1-2H3/t17-,18-/m0/s1
InChIKeyKJCOCFABXODDBG-ROUUACIJSA-N
XLogP3.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine (CID 10171716) is (1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine is CN(C)[C@H]1C[C@@H](C2=CC=C3OCOC=C3C2)c2ccccc21.
What is the InChIKey of (1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is KJCOCFABXODDBG-ROUUACIJSA-N. The full InChI is InChI=1S/C19H21NO2/c1-20(2)18-10-17(15-5-3-4-6-16(15)18)13-7-8-19-14(9-13)11-21-12-22-19/h3-8,11,17-18H,9-10,12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine?
(1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 295.38 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 10171716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).