1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine

C11H16N2O2 — CID 116948054

IUPAC1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine
SMILESCNC(c1ccc2c(c1)OCO2)C(C)N
InChIInChI=1S/C11H16N2O2/c1-7(12)11(13-2)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,11,13H,6,12H2,1-2H3
InChIKeyGDELNOWLUBOYMD-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.02
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine

1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine (PubChem CID 116948054) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine
PubChem CID116948054
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine
SMILESCNC(c1ccc2c(c1)OCO2)C(C)N
InChIInChI=1S/C11H16N2O2/c1-7(12)11(13-2)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,11,13H,6,12H2,1-2H3
InChIKeyGDELNOWLUBOYMD-UHFFFAOYSA-N
XLogP1.02
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-(2,3-dihydro-1-benzofuran-5-yl)-1-N-methylpropane-1,2-diamine
CID 116948140
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
CID 171532357
(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine
CID 171532345
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-methylpropan-1-amine
CID 79617292
1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 116945872
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
1-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 43481461
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine (CID 116948054) is 1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine is CNC(c1ccc2c(c1)OCO2)C(C)N.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine?
The InChIKey is GDELNOWLUBOYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-7(12)11(13-2)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,11,13H,6,12H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine?
1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine has a molecular weight of 208.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 116948054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).