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

C17H27NO2 — CID 62197066

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
SMILESCCCCC(C)NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO2/c1-4-5-7-13(2)18-14(3)15-8-9-16-17(12-15)20-11-6-10-19-16/h8-9,12-14,18H,4-7,10-11H2,1-3H3
InChIKeyOFVZSNRNNGLGNE-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.08
Rot. Bonds6

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

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine (PubChem CID 62197066) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
PubChem CID62197066
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
SMILESCCCCC(C)NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO2/c1-4-5-7-13(2)18-14(3)15-8-9-16-17(12-15)20-11-6-10-19-16/h8-9,12-14,18H,4-7,10-11H2,1-3H3
InChIKeyOFVZSNRNNGLGNE-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
CID 115723594
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322864
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine
CID 43535500
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine
CID 106225860
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115721971
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81388204
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
CID 81389427

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine (CID 62197066) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine is CCCCC(C)NC(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine?
The InChIKey is OFVZSNRNNGLGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-5-7-13(2)18-14(3)15-8-9-16-17(12-15)20-11-6-10-19-16/h8-9,12-14,18H,4-7,10-11H2,1-3H3.
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine has a molecular weight of 277.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine is sourced from PubChem (CID 62197066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).