7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C17H27NO3 — CID 43260166

IUPAC7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCCCC(CC)COCc1cc2c(cc1N)OCCO2
InChIInChI=1S/C17H27NO3/c1-3-5-6-13(4-2)11-19-12-14-9-16-17(10-15(14)18)21-8-7-20-16/h9-10,13H,3-8,11-12,18H2,1-2H3
InChIKeyKNTRBVVYDJMSNP-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.77
Rot. Bonds8

About 7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43260166) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43260166
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCCCC(CC)COCc1cc2c(cc1N)OCCO2
InChIInChI=1S/C17H27NO3/c1-3-5-6-13(4-2)11-19-12-14-9-16-17(10-15(14)18)21-8-7-20-16/h9-10,13H,3-8,11-12,18H2,1-2H3
InChIKeyKNTRBVVYDJMSNP-UHFFFAOYSA-N
XLogP3.77
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-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

7-(2-propan-2-yloxyethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260058
2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543556
3-bromo-4-(2-ethylhexoxymethyl)aniline
CID 54918608
[5-(2-ethylhexoxymethyl)-2-methylfuran-3-yl]methanamine
CID 62457753
2-amino-6-(2-ethylhexoxymethyl)benzoic acid
CID 104825406
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate
CID 104825407
3-chloro-2-(2-ethylhexoxymethyl)aniline
CID 63747486
2-(2-ethylhexoxymethyl)-3-fluoroaniline
CID 63331598
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
3-(2-ethylhexoxymethyl)thiophene-2-carbohydrazide
CID 63639180

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43260166) is 7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is CCCCC(CC)COCc1cc2c(cc1N)OCCO2.
What is the InChIKey of 7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is KNTRBVVYDJMSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-5-6-13(4-2)11-19-12-14-9-16-17(10-15(14)18)21-8-7-20-16/h9-10,13H,3-8,11-12,18H2,1-2H3.
What are the key properties of 7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 293.41 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43260166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).