1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine

C16H25NO3 — CID 43183981

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3/c1-12(2)6-9-18-11-14(17)13-4-5-15-16(10-13)20-8-3-7-19-15/h4-5,10,12,14H,3,6-9,11,17H2,1-2H3
InChIKeyWHYJHCSCESAHGW-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.91
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine (PubChem CID 43183981) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine
PubChem CID43183981
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3/c1-12(2)6-9-18-11-14(17)13-4-5-15-16(10-13)20-8-3-7-19-15/h4-5,10,12,14H,3,6-9,11,17H2,1-2H3
InChIKeyWHYJHCSCESAHGW-UHFFFAOYSA-N
XLogP2.91
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
CID 43184014
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxy)ethanamine
CID 43183932
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pentoxyethanamine
CID 43275048
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104560709
2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 106200571
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
2-(cyclopropylmethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 43211712
(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)nonan-1-amine
CID 65447814
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
[3-(2,2-difluoroethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]hydrazine
CID 103151989
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenoxy)ethanamine
CID 16787425

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine (CID 43183981) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine is CC(C)CCOCC(N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine?
The InChIKey is WHYJHCSCESAHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(2)6-9-18-11-14(17)13-4-5-15-16(10-13)20-8-3-7-19-15/h4-5,10,12,14H,3,6-9,11,17H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine has a molecular weight of 279.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine is sourced from PubChem (CID 43183981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).