2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile

C12H14N2O2 — CID 82127332

IUPAC2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile
SMILESCC(C)C(C#N)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O2/c1-8(2)10(6-13)14-9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10,14H,7H2,1-2H3
InChIKeyYKKNKDXLPHPEDV-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.38
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile

2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile (PubChem CID 82127332) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile
PubChem CID82127332
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile
SMILESCC(C)C(C#N)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O2/c1-8(2)10(6-13)14-9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10,14H,7H2,1-2H3
InChIKeyYKKNKDXLPHPEDV-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile
CID 82128876
methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 63992421
N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43766228
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196985
N-octan-2-yl-1,3-benzodioxol-5-amine
CID 43129908
3-(1,3-benzodioxol-5-ylamino)butanethioamide
CID 82084106
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 40940064
2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile
CID 117037809

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile (CID 82127332) is 2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile is CC(C)C(C#N)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile?
The InChIKey is YKKNKDXLPHPEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(2)10(6-13)14-9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10,14H,7H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile?
2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile has a molecular weight of 218.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile is sourced from PubChem (CID 82127332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).