2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine

C18H19NO2 — CID 62787477

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine
SMILESNC1(c2ccc3c(c2)OCCCO3)Cc2ccccc2C1
InChIInChI=1S/C18H19NO2/c19-18(11-13-4-1-2-5-14(13)12-18)15-6-7-16-17(10-15)21-9-3-8-20-16/h1-2,4-7,10H,3,8-9,11-12,19H2
InChIKeyDEKFLMODKZNALA-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.80
Rot. Bonds1

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine (PubChem CID 62787477) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine
PubChem CID62787477
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine
SMILESNC1(c2ccc3c(c2)OCCCO3)Cc2ccccc2C1
InChIInChI=1S/C18H19NO2/c19-18(11-13-4-1-2-5-14(13)12-18)15-6-7-16-17(10-15)21-9-3-8-20-16/h1-2,4-7,10H,3,8-9,11-12,19H2
InChIKeyDEKFLMODKZNALA-UHFFFAOYSA-N
XLogP2.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine (CID 62787477) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine is NC1(c2ccc3c(c2)OCCCO3)Cc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine?
The InChIKey is DEKFLMODKZNALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c19-18(11-13-4-1-2-5-14(13)12-18)15-6-7-16-17(10-15)21-9-3-8-20-16/h1-2,4-7,10H,3,8-9,11-12,19H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine has a molecular weight of 281.36 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine is sourced from PubChem (CID 62787477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).