1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine

C17H25NO2 — CID 117440825

IUPAC1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
SMILESCC(C)c1c(C2(N)CCCC2)ccc2c1OCCCO2
InChIInChI=1S/C17H25NO2/c1-12(2)15-13(17(18)8-3-4-9-17)6-7-14-16(15)20-11-5-10-19-14/h6-7,12H,3-5,8-11,18H2,1-2H3
InChIKeyHFITYDGYNQSYFQ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.70
Rot. Bonds2

About 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine

1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine (PubChem CID 117440825) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine.

Molecular Properties

Compound Name1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
PubChem CID117440825
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
SMILESCC(C)c1c(C2(N)CCCC2)ccc2c1OCCCO2
InChIInChI=1S/C17H25NO2/c1-12(2)15-13(17(18)8-3-4-9-17)6-7-14-16(15)20-11-5-10-19-14/h6-7,12H,3-5,8-11,18H2,1-2H3
InChIKeyHFITYDGYNQSYFQ-UHFFFAOYSA-N
XLogP3.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclohexan-1-amine
CID 117467764
1-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 84796229
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117422887
1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117412878
7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117463717
1-[(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117408202
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine
CID 117351921
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 84699487
6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376057
1-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropan-1-amine
CID 117422951
1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopentan-1-amine
CID 117381226
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 84697648

Frequently Asked Questions

What is the IUPAC name of 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine?
The IUPAC name of 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine (CID 117440825) is 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine.
What is the SMILES notation for 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine?
The canonical SMILES for 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine is CC(C)c1c(C2(N)CCCC2)ccc2c1OCCCO2.
What is the InChIKey of 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine?
The InChIKey is HFITYDGYNQSYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(2)15-13(17(18)8-3-4-9-17)6-7-14-16(15)20-11-5-10-19-14/h6-7,12H,3-5,8-11,18H2,1-2H3.
What are the key properties of 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine?
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine has a molecular weight of 275.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine is sourced from PubChem (CID 117440825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).