2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile

C12H14N2O2 — CID 115131336

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
SMILESCN(CC#N)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O2/c1-14(7-5-13)6-4-10-2-3-11-12(8-10)16-9-15-11/h2-3,8H,4,6-7,9H2,1H3
InChIKeyPCBCVMKUOQFORY-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.41
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile

2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile (PubChem CID 115131336) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
PubChem CID115131336
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
SMILESCN(CC#N)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O2/c1-14(7-5-13)6-4-10-2-3-11-12(8-10)16-9-15-11/h2-3,8H,4,6-7,9H2,1H3
InChIKeyPCBCVMKUOQFORY-UHFFFAOYSA-N
XLogP1.41
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242583
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
CID 171532305
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpropan-1-amine
CID 143221337
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
CID 117040773
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131363
2-(1,3-benzodioxol-5-yl)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 115208449
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine
CID 115226187

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile (CID 115131336) is 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile is CN(CC#N)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile?
The InChIKey is PCBCVMKUOQFORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-14(7-5-13)6-4-10-2-3-11-12(8-10)16-9-15-11/h2-3,8H,4,6-7,9H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile?
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile is sourced from PubChem (CID 115131336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).