1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine

C14H22N2O2 — CID 116945872

IUPAC1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
SMILESCNCC(C(C)C)C(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H22N2O2/c1-9(2)11(7-16-3)14(15)10-4-5-12-13(6-10)18-8-17-12/h4-6,9,11,14,16H,7-8,15H2,1-3H3
InChIKeyDSZNSCBISYGXSL-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.91
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine

1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine (PubChem CID 116945872) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
PubChem CID116945872
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
SMILESCNCC(C(C)C)C(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H22N2O2/c1-9(2)11(7-16-3)14(15)10-4-5-12-13(6-10)18-8-17-12/h4-6,9,11,14,16H,7-8,15H2,1-3H3
InChIKeyDSZNSCBISYGXSL-UHFFFAOYSA-N
XLogP1.91
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912624
1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine
CID 116948054
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine
CID 107759555
1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine
CID 116943952
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
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-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine (CID 116945872) is 1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine is CNCC(C(C)C)C(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is DSZNSCBISYGXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-9(2)11(7-16-3)14(15)10-4-5-12-13(6-10)18-8-17-12/h4-6,9,11,14,16H,7-8,15H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine?
1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 250.34 g/mol, XLogP of 1.91, 5 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)-N'-methyl-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 116945872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).