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

C14H18N2O2 — CID 115131389

IUPAC2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile
SMILESCc1cc2c(cc1CCN(C)CC#N)OCCO2
InChIInChI=1S/C14H18N2O2/c1-11-9-13-14(18-8-7-17-13)10-12(11)3-5-16(2)6-4-15/h9-10H,3,5-8H2,1-2H3
InChIKeyAMORWTOUBRHCJS-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.76
Rot. Bonds4

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

2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile (PubChem CID 115131389) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile
PubChem CID115131389
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile
SMILESCc1cc2c(cc1CCN(C)CC#N)OCCO2
InChIInChI=1S/C14H18N2O2/c1-11-9-13-14(18-8-7-17-13)10-12(11)3-5-16(2)6-4-15/h9-10H,3,5-8H2,1-2H3
InChIKeyAMORWTOUBRHCJS-UHFFFAOYSA-N
XLogP1.76
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.76
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

N-ethyl-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115259606
2-[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]acetonitrile
CID 115131382
N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115262413
3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115231282
3-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]propan-1-ol
CID 115217179
N-methyl-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-2-amine
CID 117044190
3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile
CID 116927389
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile
CID 115131005
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
CID 115131336
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115130588
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
CID 115215983

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile?
The IUPAC name of 2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile (CID 115131389) is 2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile.
What is the SMILES notation for 2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile?
The canonical SMILES for 2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile is Cc1cc2c(cc1CCN(C)CC#N)OCCO2.
What is the InChIKey of 2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile?
The InChIKey is AMORWTOUBRHCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11-9-13-14(18-8-7-17-13)10-12(11)3-5-16(2)6-4-15/h9-10H,3,5-8H2,1-2H3.
What are the key properties of 2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile?
2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile is sourced from PubChem (CID 115131389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).