N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine

C12H17NO3 — CID 60719601

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
SMILESCOCCNCC1COc2ccccc2O1
InChIInChI=1S/C12H17NO3/c1-14-7-6-13-8-10-9-15-11-4-2-3-5-12(11)16-10/h2-5,10,13H,6-9H2,1H3
InChIKeyYOQRYPWTLMBSTF-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.06
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine (PubChem CID 60719601) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
PubChem CID60719601
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
SMILESCOCCNCC1COc2ccccc2O1
InChIInChI=1S/C12H17NO3/c1-14-7-6-13-8-10-9-15-11-4-2-3-5-12(11)16-10/h2-5,10,13H,6-9H2,1H3
InChIKeyYOQRYPWTLMBSTF-UHFFFAOYSA-N
XLogP1.06
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine
CID 11639156
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941406
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride
CID 11994668
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-4-phenylphenoxy)ethanamine;hydrochloride
CID 11994670
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine
CID 11994797
ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
N'-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405504
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine (CID 60719601) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine is COCCNCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine?
The InChIKey is YOQRYPWTLMBSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-14-7-6-13-8-10-9-15-11-4-2-3-5-12(11)16-10/h2-5,10,13H,6-9H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine has a molecular weight of 223.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine is sourced from PubChem (CID 60719601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).