6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine

C16H22ClNO3 — CID 79907143

IUPAC6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC1(C)CC(Nc2cc3c(cc2Cl)OCCO3)C(C)(C)O1
InChIInChI=1S/C16H22ClNO3/c1-15(2)9-14(16(3,4)21-15)18-11-8-13-12(7-10(11)17)19-5-6-20-13/h7-8,14,18H,5-6,9H2,1-4H3
InChIKeyZVPZOGAZSKTJEB-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.87
Rot. Bonds2

About 6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 79907143) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID79907143
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC1(C)CC(Nc2cc3c(cc2Cl)OCCO3)C(C)(C)O1
InChIInChI=1S/C16H22ClNO3/c1-15(2)9-14(16(3,4)21-15)18-11-8-13-12(7-10(11)17)19-5-6-20-13/h7-8,14,18H,5-6,9H2,1-4H3
InChIKeyZVPZOGAZSKTJEB-UHFFFAOYSA-N
XLogP3.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 79907143) is 6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine is CC1(C)CC(Nc2cc3c(cc2Cl)OCCO3)C(C)(C)O1.
What is the InChIKey of 6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is ZVPZOGAZSKTJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-15(2)9-14(16(3,4)21-15)18-11-8-13-12(7-10(11)17)19-5-6-20-13/h7-8,14,18H,5-6,9H2,1-4H3.
What are the key properties of 6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 311.81 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 79907143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).