5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C17H18N4O2 — CID 66891218

IUPAC5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCC(c1c(N)ccc2c1OCCO2)n1nnc2ccccc21
InChIInChI=1S/C17H18N4O2/c1-2-13(21-14-6-4-3-5-12(14)19-20-21)16-11(18)7-8-15-17(16)23-10-9-22-15/h3-8,13H,2,9-10,18H2,1H3
InChIKeyMPZAMULHBFESIV-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.78
Rot. Bonds3

About 5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine

5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 66891218) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID66891218
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCC(c1c(N)ccc2c1OCCO2)n1nnc2ccccc21
InChIInChI=1S/C17H18N4O2/c1-2-13(21-14-6-4-3-5-12(14)19-20-21)16-11(18)7-8-15-17(16)23-10-9-22-15/h3-8,13H,2,9-10,18H2,1H3
InChIKeyMPZAMULHBFESIV-UHFFFAOYSA-N
XLogP2.78
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Allyl-2-methoxy-phenoxy)-ethyl]-1H-benzotriazole
CID 2987517
2-(1H-1,2,3-benzotriazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)acetamide
CID 1267811
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 645380
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 653925
3-(1H-1,2,3-benzotriazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide
CID 72908717
[1-[1-[[4-(Difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68525274
[1-[1-[(3-Ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68525552
3-Fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline
CID 164561827
4-(6-Fluoro-1,7-dimethylbenzotriazol-5-yl)oxy-3-methylaniline
CID 172367874
6-fluoro-4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]-6H-pyrano[3,4-b]pyridine-2-carboximidamide
CID 172368036
2-Fluoro-4-(6-fluoro-1,7-dimethylbenzotriazol-5-yl)oxy-3-methylaniline
CID 172368414
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propanamide
CID 3229051

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 66891218) is 5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CCC(c1c(N)ccc2c1OCCO2)n1nnc2ccccc21.
What is the InChIKey of 5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is MPZAMULHBFESIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-2-13(21-14-6-4-3-5-12(14)19-20-21)16-11(18)7-8-15-17(16)23-10-9-22-15/h3-8,13H,2,9-10,18H2,1H3.
What are the key properties of 5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 310.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 66891218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).