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

C17H25NO2 — CID 79726877

IUPAC8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine
SMILESCCCNC1c2cc3c(cc2C(C)C1C)OCCCO3
InChIInChI=1S/C17H25NO2/c1-4-6-18-17-12(3)11(2)13-9-15-16(10-14(13)17)20-8-5-7-19-15/h9-12,17-18H,4-8H2,1-3H3
InChIKeyBMHPUCCZOGWIKP-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.64
Rot. Bonds3

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

8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine (PubChem CID 79726877) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine.

Molecular Properties

Compound Name8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine
PubChem CID79726877
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine
SMILESCCCNC1c2cc3c(cc2C(C)C1C)OCCCO3
InChIInChI=1S/C17H25NO2/c1-4-6-18-17-12(3)11(2)13-9-15-16(10-14(13)17)20-8-5-7-19-15/h9-12,17-18H,4-8H2,1-3H3
InChIKeyBMHPUCCZOGWIKP-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine?
The IUPAC name of 8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine (CID 79726877) is 8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine.
What is the SMILES notation for 8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine?
The canonical SMILES for 8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine is CCCNC1c2cc3c(cc2C(C)C1C)OCCCO3.
What is the InChIKey of 8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine?
The InChIKey is BMHPUCCZOGWIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-6-18-17-12(3)11(2)13-9-15-16(10-14(13)17)20-8-5-7-19-15/h9-12,17-18H,4-8H2,1-3H3.
What are the key properties of 8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine?
8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine has a molecular weight of 275.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine is sourced from PubChem (CID 79726877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).