1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine

C9H13NO2 — CID 144515633

IUPAC1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine
SMILESCNCC1=CCCC2=C1OCO2
InChIInChI=1S/C9H13NO2/c1-10-5-7-3-2-4-8-9(7)12-6-11-8/h3,10H,2,4-6H2,1H3
InChIKeyJWJBTSNKUKVVBQ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.14
Rot. Bonds2

About 1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine

1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine (PubChem CID 144515633) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine
PubChem CID144515633
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine
SMILESCNCC1=CCCC2=C1OCO2
InChIInChI=1S/C9H13NO2/c1-10-5-7-3-2-4-8-9(7)12-6-11-8/h3,10H,2,4-6H2,1H3
InChIKeyJWJBTSNKUKVVBQ-UHFFFAOYSA-N
XLogP1.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine?
The IUPAC name of 1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine (CID 144515633) is 1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine?
The canonical SMILES for 1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine is CNCC1=CCCC2=C1OCO2.
What is the InChIKey of 1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine?
The InChIKey is JWJBTSNKUKVVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-5-7-3-2-4-8-9(7)12-6-11-8/h3,10H,2,4-6H2,1H3.
What are the key properties of 1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine?
1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine has a molecular weight of 167.21 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-1,3-benzodioxol-4-yl)-N-methylmethanamine is sourced from PubChem (CID 144515633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).