2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine

C13H19NO2 — CID 115062966

IUPAC2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine
SMILESCc1ccc2c(c1)COC(C)(CCN)OC2
InChIInChI=1S/C13H19NO2/c1-10-3-4-11-8-15-13(2,5-6-14)16-9-12(11)7-10/h3-4,7H,5-6,8-9,14H2,1-2H3
InChIKeyIISSLLQHOLYBLN-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.11
Rot. Bonds2

About 2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine

2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine (PubChem CID 115062966) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine
PubChem CID115062966
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine
SMILESCc1ccc2c(c1)COC(C)(CCN)OC2
InChIInChI=1S/C13H19NO2/c1-10-3-4-11-8-15-13(2,5-6-14)16-9-12(11)7-10/h3-4,7H,5-6,8-9,14H2,1-2H3
InChIKeyIISSLLQHOLYBLN-UHFFFAOYSA-N
XLogP2.11
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine?
The IUPAC name of 2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine (CID 115062966) is 2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine.
What is the SMILES notation for 2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine?
The canonical SMILES for 2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine is Cc1ccc2c(c1)COC(C)(CCN)OC2.
What is the InChIKey of 2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine?
The InChIKey is IISSLLQHOLYBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-3-4-11-8-15-13(2,5-6-14)16-9-12(11)7-10/h3-4,7H,5-6,8-9,14H2,1-2H3.
What are the key properties of 2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine?
2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine has a molecular weight of 221.30 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine is sourced from PubChem (CID 115062966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).