1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine

C16H15N3O2 — CID 62507342

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine
SMILESCc1nc2cc(N)ccc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15N3O2/c1-10-18-13-8-11(17)2-4-14(13)19(10)12-3-5-15-16(9-12)21-7-6-20-15/h2-5,8-9H,6-7,17H2,1H3
InChIKeyQKKKAVKLSNSYNO-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.69
Rot. Bonds1

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine (PubChem CID 62507342) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine
PubChem CID62507342
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine
SMILESCc1nc2cc(N)ccc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15N3O2/c1-10-18-13-8-11(17)2-4-14(13)19(10)12-3-5-15-16(9-12)21-7-6-20-15/h2-5,8-9H,6-7,17H2,1H3
InChIKeyQKKKAVKLSNSYNO-UHFFFAOYSA-N
XLogP2.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine (CID 62507342) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine is Cc1nc2cc(N)ccc2n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine?
The InChIKey is QKKKAVKLSNSYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-10-18-13-8-11(17)2-4-14(13)19(10)12-3-5-15-16(9-12)21-7-6-20-15/h2-5,8-9H,6-7,17H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzimidazol-5-amine has a molecular weight of 281.31 g/mol, XLogP of 2.69, 1 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-methylbenzimidazol-5-amine is sourced from PubChem (CID 62507342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).