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

C11H12N2O2 — CID 115131194

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
SMILESN#CCNCCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12N2O2/c12-4-6-13-5-3-9-1-2-10-11(7-9)15-8-14-10/h1-2,7,13H,3,5-6,8H2
InChIKeyUYDFCGMTTPAOHB-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.07
Rot. Bonds4

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

2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile (PubChem CID 115131194) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
PubChem CID115131194
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
SMILESN#CCNCCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12N2O2/c12-4-6-13-5-3-9-1-2-10-11(7-9)15-8-14-10/h1-2,7,13H,3,5-6,8H2
InChIKeyUYDFCGMTTPAOHB-UHFFFAOYSA-N
XLogP1.07
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
CID 171439702
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2,2-tetradeuterioethanamine
CID 171439668
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
CID 115131336
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine
CID 170342922
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile (CID 115131194) is 2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile is N#CCNCCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile?
The InChIKey is UYDFCGMTTPAOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-4-6-13-5-3-9-1-2-10-11(7-9)15-8-14-10/h1-2,7,13H,3,5-6,8H2.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile?
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile has a molecular weight of 204.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile is sourced from PubChem (CID 115131194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).