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

C15H23NO2 — CID 43197406

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO2/c1-15(2,3)10-12(16)11-5-6-13-14(9-11)18-8-4-7-17-13/h5-6,9,12H,4,7-8,10,16H2,1-3H3
InChIKeyVIPQIBGFVBOLEF-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.28
Rot. Bonds2

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine (PubChem CID 43197406) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
PubChem CID43197406
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO2/c1-15(2,3)10-12(16)11-5-6-13-14(9-11)18-8-4-7-17-13/h5-6,9,12H,4,7-8,10,16H2,1-3H3
InChIKeyVIPQIBGFVBOLEF-UHFFFAOYSA-N
XLogP3.28
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutane-1,3-diamine
CID 116933523
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171207047
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
3-cyclopentyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 43197405
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-morpholin-4-ylethanamine
CID 16788978
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine
CID 43183981
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine
CID 64653602
2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 106200571
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pentoxyethanamine
CID 43275048

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine (CID 43197406) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine is CC(C)(C)CC(N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine?
The InChIKey is VIPQIBGFVBOLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)10-12(16)11-5-6-13-14(9-11)18-8-4-7-17-13/h5-6,9,12H,4,7-8,10,16H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine has a molecular weight of 249.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 43197406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).