N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine

C16H21NO2 — CID 106225860

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21NO2/c1-4-6-14(5-2)17-12(3)13-7-8-15-16(11-13)19-10-9-18-15/h2,7-8,11-12,14,17H,4,6,9-10H2,1,3H3
InChIKeyXRXYRNISSMFWPT-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.91
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine (PubChem CID 106225860) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine
PubChem CID106225860
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21NO2/c1-4-6-14(5-2)17-12(3)13-7-8-15-16(11-13)19-10-9-18-15/h2,7-8,11-12,14,17H,4,6,9-10H2,1,3H3
InChIKeyXRXYRNISSMFWPT-UHFFFAOYSA-N
XLogP2.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine
CID 106226028
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
CID 115723594
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43720112
4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline
CID 114160896
N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine
CID 103520524
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
CID 62197066
1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol
CID 106229715
6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 83051147
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylhexan-3-amine
CID 83050377
(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pentanamide
CID 43708555
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine (CID 106225860) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine is C#CC(CCC)NC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine?
The InChIKey is XRXYRNISSMFWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-6-14(5-2)17-12(3)13-7-8-15-16(11-13)19-10-9-18-15/h2,7-8,11-12,14,17H,4,6,9-10H2,1,3H3.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine has a molecular weight of 259.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine is sourced from PubChem (CID 106225860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).