2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile

C12H14N2O2 — CID 115131005

IUPAC2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile
SMILESCc1cc2c(cc1CNCC#N)OCCO2
InChIInChI=1S/C12H14N2O2/c1-9-6-11-12(16-5-4-15-11)7-10(9)8-14-3-2-13/h6-7,14H,3-5,8H2,1H3
InChIKeyDEVGEPHPANPJBG-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.38
Rot. Bonds3

About 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile

2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile (PubChem CID 115131005) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile
PubChem CID115131005
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile
SMILESCc1cc2c(cc1CNCC#N)OCCO2
InChIInChI=1S/C12H14N2O2/c1-9-6-11-12(16-5-4-15-11)7-10(9)8-14-3-2-13/h6-7,14H,3-5,8H2,1H3
InChIKeyDEVGEPHPANPJBG-UHFFFAOYSA-N
XLogP1.38
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.38
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-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115258553
N-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117298672
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide
CID 115166249
2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile
CID 115131389
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 115208277
2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 115214886
6-[(dimethylsulfamoylamino)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 110783509
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
CID 115141329
1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172520
3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile
CID 116927389
N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 82475079

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile?
The IUPAC name of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile (CID 115131005) is 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile?
The canonical SMILES for 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile is Cc1cc2c(cc1CNCC#N)OCCO2.
What is the InChIKey of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile?
The InChIKey is DEVGEPHPANPJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9-6-11-12(16-5-4-15-11)7-10(9)8-14-3-2-13/h6-7,14H,3-5,8H2,1H3.
What are the key properties of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile?
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile is sourced from PubChem (CID 115131005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).