9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine

C13H17NO2 — CID 63822811

IUPAC9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine
SMILESCC1CC(N)c2cc3c(cc21)OCCCO3
InChIInChI=1S/C13H17NO2/c1-8-5-11(14)10-7-13-12(6-9(8)10)15-3-2-4-16-13/h6-8,11H,2-5,14H2,1H3
InChIKeyASRNLQOCJDRSHB-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.35
Rot. Bonds

About 9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine

9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine (PubChem CID 63822811) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine.

Molecular Properties

Compound Name9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine
PubChem CID63822811
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine
SMILESCC1CC(N)c2cc3c(cc21)OCCCO3
InChIInChI=1S/C13H17NO2/c1-8-5-11(14)10-7-13-12(6-9(8)10)15-3-2-4-16-13/h6-8,11H,2-5,14H2,1H3
InChIKeyASRNLQOCJDRSHB-UHFFFAOYSA-N
XLogP2.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine?
The IUPAC name of 9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine (CID 63822811) is 9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine.
What is the SMILES notation for 9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine?
The canonical SMILES for 9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine is CC1CC(N)c2cc3c(cc21)OCCCO3.
What is the InChIKey of 9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine?
The InChIKey is ASRNLQOCJDRSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-5-11(14)10-7-13-12(6-9(8)10)15-3-2-4-16-13/h6-8,11H,2-5,14H2,1H3.
What are the key properties of 9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine?
9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine has a molecular weight of 219.28 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine is sourced from PubChem (CID 63822811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).