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

C17H27NO2 — CID 65309028

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine
SMILESCCNCC(C)(C)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO2/c1-4-18-13-17(2,3)9-8-14-6-7-15-16(12-14)20-11-5-10-19-15/h6-7,12,18H,4-5,8-11,13H2,1-3H3
InChIKeyJBQXWIDZDBHHPG-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.42
Rot. Bonds6

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine (PubChem CID 65309028) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine
PubChem CID65309028
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine
SMILESCCNCC(C)(C)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO2/c1-4-18-13-17(2,3)9-8-14-6-7-15-16(12-14)20-11-5-10-19-15/h6-7,12,18H,4-5,8-11,13H2,1-3H3
InChIKeyJBQXWIDZDBHHPG-UHFFFAOYSA-N
XLogP3.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 65306110
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
CID 65308436
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine
CID 65300764
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 60871062
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414337
N-ethyl-2,2-dimethyl-4-(4-methylphenyl)butan-1-amine
CID 65308675
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethylpentanoic acid
CID 62930551
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol
CID 106172276
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81414096
N-tert-butyl-4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylbutan-1-amine
CID 65308355
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine (CID 65309028) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine is CCNCC(C)(C)CCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine?
The InChIKey is JBQXWIDZDBHHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-18-13-17(2,3)9-8-14-6-7-15-16(12-14)20-11-5-10-19-15/h6-7,12,18H,4-5,8-11,13H2,1-3H3.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 65309028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).