1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine

C13H15N3O2 — CID 16641652

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine
SMILESNC(Cn1ccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15N3O2/c14-11(8-16-4-3-15-9-16)10-1-2-12-13(7-10)18-6-5-17-12/h1-4,7,9,11H,5-6,8,14H2
InChIKeyCBAVEHWFULWVRR-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.35
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine (PubChem CID 16641652) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine
PubChem CID16641652
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine
SMILESNC(Cn1ccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15N3O2/c14-11(8-16-4-3-15-9-16)10-1-2-12-13(7-10)18-6-5-17-12/h1-4,7,9,11H,5-6,8,14H2
InChIKeyCBAVEHWFULWVRR-UHFFFAOYSA-N
XLogP1.35
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol
CID 71135700
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 97096373
1-(4-fluorophenyl)-2-imidazol-1-ylethanamine
CID 16787972
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 16643653
2-imidazol-1-yl-1-phenylethanamine
CID 5195236
1-(3,4-dimethoxyphenyl)-2-imidazol-1-ylethanamine
CID 16641649
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171207047
1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine
CID 16788265
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115559534
2-imidazol-1-yl-1-(3-methoxyphenyl)ethanamine
CID 16641645
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-morpholin-4-ylethanamine
CID 16788978

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine (CID 16641652) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine is NC(Cn1ccnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine?
The InChIKey is CBAVEHWFULWVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-11(8-16-4-3-15-9-16)10-1-2-12-13(7-10)18-6-5-17-12/h1-4,7,9,11H,5-6,8,14H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine has a molecular weight of 245.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine is sourced from PubChem (CID 16641652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).