3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile

C12H14N2O2 — CID 43245373

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
SMILESCC(C#N)CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N2O2/c1-9(7-13)8-14-10-2-3-11-12(6-10)16-5-4-15-11/h2-3,6,9,14H,4-5,8H2,1H3
InChIKeyOWHQBCIZWNNACK-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.03
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile (PubChem CID 43245373) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
PubChem CID43245373
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
SMILESCC(C#N)CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N2O2/c1-9(7-13)8-14-10-2-3-11-12(6-10)16-5-4-15-11/h2-3,6,9,14H,4-5,8H2,1H3
InChIKeyOWHQBCIZWNNACK-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile
CID 82128876
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
CID 43538500
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732657
N-(2-methylbutyl)-1,3-benzodioxol-5-amine
CID 43201672
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 103233841
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104744129

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile (CID 43245373) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile is CC(C#N)CNc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile?
The InChIKey is OWHQBCIZWNNACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9(7-13)8-14-10-2-3-11-12(6-10)16-5-4-15-11/h2-3,6,9,14H,4-5,8H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile has a molecular weight of 218.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile is sourced from PubChem (CID 43245373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).