3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile

C13H16N2O2 — CID 115231159

IUPAC3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile
SMILESCc1cc2c(cc1CCNCCC#N)OCO2
InChIInChI=1S/C13H16N2O2/c1-10-7-12-13(17-9-16-12)8-11(10)3-6-15-5-2-4-14/h7-8,15H,2-3,5-6,9H2,1H3
InChIKeyMUKHCTLEDUYGRO-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.77
Rot. Bonds5

About 3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile

3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile (PubChem CID 115231159) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile
PubChem CID115231159
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile
SMILESCc1cc2c(cc1CCNCCC#N)OCO2
InChIInChI=1S/C13H16N2O2/c1-10-7-12-13(17-9-16-12)8-11(10)3-6-15-5-2-4-14/h7-8,15H,2-3,5-6,9H2,1H3
InChIKeyMUKHCTLEDUYGRO-UHFFFAOYSA-N
XLogP1.77
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile
CID 116927389
3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115231282
N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 115191234
3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
CID 112519656
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile
CID 115131005
1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172520
N-ethyl-N'-methyl-N'-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]ethane-1,2-diamine
CID 115206131
methyl N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 115190728
2-amino-3-hydroxy-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propanamide
CID 115180111
3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231332
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115130588
2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 115214886

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile?
The IUPAC name of 3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile (CID 115231159) is 3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile?
The canonical SMILES for 3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile is Cc1cc2c(cc1CCNCCC#N)OCO2.
What is the InChIKey of 3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile?
The InChIKey is MUKHCTLEDUYGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10-7-12-13(17-9-16-12)8-11(10)3-6-15-5-2-4-14/h7-8,15H,2-3,5-6,9H2,1H3.
What are the key properties of 3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile?
3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile has a molecular weight of 232.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile is sourced from PubChem (CID 115231159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).