1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine

C16H15Cl2NO2 — CID 69257959

IUPAC1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine
SMILESCNCC1COc2cccc(-c3cc(Cl)ccc3Cl)c2O1
InChIInChI=1S/C16H15Cl2NO2/c1-19-8-11-9-20-15-4-2-3-12(16(15)21-11)13-7-10(17)5-6-14(13)18/h2-7,11,19H,8-9H2,1H3
InChIKeyKVPMJIRAWSELSS-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.02
Rot. Bonds3

About 1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine

1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine (PubChem CID 69257959) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine
PubChem CID69257959
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine
SMILESCNCC1COc2cccc(-c3cc(Cl)ccc3Cl)c2O1
InChIInChI=1S/C16H15Cl2NO2/c1-19-8-11-9-20-15-4-2-3-12(16(15)21-11)13-7-10(17)5-6-14(13)18/h2-7,11,19H,8-9H2,1H3
InChIKeyKVPMJIRAWSELSS-UHFFFAOYSA-N
XLogP4.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine (CID 69257959) is 1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine is CNCC1COc2cccc(-c3cc(Cl)ccc3Cl)c2O1.
What is the InChIKey of 1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
The InChIKey is KVPMJIRAWSELSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c1-19-8-11-9-20-15-4-2-3-12(16(15)21-11)13-7-10(17)5-6-14(13)18/h2-7,11,19H,8-9H2,1H3.
What are the key properties of 1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine has a molecular weight of 324.21 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 69257959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).