2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine

C16H21N3O2 — CID 66117366

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine
SMILESCCn1cncc1CNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O2/c1-2-19-12-18-11-14(19)10-17-6-5-13-3-4-15-16(9-13)21-8-7-20-15/h3-4,9,11-12,17H,2,5-8,10H2,1H3
InChIKeyWESYQOKRAMBMJW-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.01
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine (PubChem CID 66117366) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine
PubChem CID66117366
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine
SMILESCCn1cncc1CNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O2/c1-2-19-12-18-11-14(19)10-17-6-5-13-3-4-15-16(9-13)21-8-7-20-15/h3-4,9,11-12,17H,2,5-8,10H2,1H3
InChIKeyWESYQOKRAMBMJW-UHFFFAOYSA-N
XLogP2.01
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine 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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747301
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-4-ylethanamine
CID 60647897
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43663510
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine
CID 64988312
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43093927
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]benzonitrile
CID 43824545

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine (CID 66117366) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine is CCn1cncc1CNCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine?
The InChIKey is WESYQOKRAMBMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-19-12-18-11-14(19)10-17-6-5-13-3-4-15-16(9-13)21-8-7-20-15/h3-4,9,11-12,17H,2,5-8,10H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine has a molecular weight of 287.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 66117366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).