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

C17H27NO2 — CID 43489566

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine
SMILESCCNC(c1ccc2c(c1)OCCCO2)C(CC)CC
InChIInChI=1S/C17H27NO2/c1-4-13(5-2)17(18-6-3)14-8-9-15-16(12-14)20-11-7-10-19-15/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3
InChIKeyATWBLUYTYKETDT-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.93
Rot. Bonds6

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine (PubChem CID 43489566) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine
PubChem CID43489566
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine
SMILESCCNC(c1ccc2c(c1)OCCCO2)C(CC)CC
InChIInChI=1S/C17H27NO2/c1-4-13(5-2)17(18-6-3)14-8-9-15-16(12-14)20-11-7-10-19-15/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3
InChIKeyATWBLUYTYKETDT-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
N,2-diethyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-amine
CID 43493507
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001028
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxy-N-ethylpropan-1-amine
CID 105143404
2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 64609651
1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethyl-N-propylbutan-1-amine
CID 43495473
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-4-methoxy-3-methylbutan-1-amine
CID 105143343
2-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-methoxyethanamine
CID 116722579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine (CID 43489566) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine is CCNC(c1ccc2c(c1)OCCCO2)C(CC)CC.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine?
The InChIKey is ATWBLUYTYKETDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-13(5-2)17(18-6-3)14-8-9-15-16(12-14)20-11-7-10-19-15/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.93, 6 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)-N,2-diethylbutan-1-amine is sourced from PubChem (CID 43489566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).