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

C17H23NO2 — CID 115723594

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H23NO2/c1-4-7-15(5-2)18-13(3)14-8-9-16-17(12-14)20-11-6-10-19-16/h1,8-9,12-13,15,18H,5-7,10-11H2,2-3H3
InChIKeyQHMJTRMNSIXOOB-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.30
Rot. Bonds5

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

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine (PubChem CID 115723594) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
PubChem CID115723594
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H23NO2/c1-4-7-15(5-2)18-13(3)14-8-9-16-17(12-14)20-11-6-10-19-16/h1,8-9,12-13,15,18H,5-7,10-11H2,2-3H3
InChIKeyQHMJTRMNSIXOOB-UHFFFAOYSA-N
XLogP3.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine with MolForge

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Launch Full Analysis

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]hexan-2-amine
CID 62197066
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine
CID 106225860
(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322864
N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine
CID 113262094
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine
CID 115723643
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)-N-prop-2-ynylethane-1,2-diamine
CID 65380967
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
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine (CID 115723594) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine is C#CCC(CC)NC(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine?
The InChIKey is QHMJTRMNSIXOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-7-15(5-2)18-13(3)14-8-9-16-17(12-14)20-11-6-10-19-16/h1,8-9,12-13,15,18H,5-7,10-11H2,2-3H3.
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine has a molecular weight of 273.38 g/mol, XLogP of 3.30, 5 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]hex-5-yn-3-amine is sourced from PubChem (CID 115723594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).