3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile

C14H18N2O2 — CID 115231332

IUPAC3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile
SMILESCC(C)(CNCCC#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O2/c1-14(2,9-16-7-3-6-15)11-4-5-12-13(8-11)18-10-17-12/h4-5,8,16H,3,7,9-10H2,1-2H3
InChIKeyXPRGYPKWCWSVMA-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.20
Rot. Bonds5

About 3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile

3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile (PubChem CID 115231332) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile
PubChem CID115231332
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile
SMILESCC(C)(CNCCC#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O2/c1-14(2,9-16-7-3-6-15)11-4-5-12-13(8-11)18-10-17-12/h4-5,8,16H,3,7,9-10H2,1-2H3
InChIKeyXPRGYPKWCWSVMA-UHFFFAOYSA-N
XLogP2.20
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261413
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231328
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide
CID 86870477
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]methanol
CID 115229600
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261402
3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231368
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile (CID 115231332) is 3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile is CC(C)(CNCCC#N)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile?
The InChIKey is XPRGYPKWCWSVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,9-16-7-3-6-15)11-4-5-12-13(8-11)18-10-17-12/h4-5,8,16H,3,7,9-10H2,1-2H3.
What are the key properties of 3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile?
3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile has a molecular weight of 246.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile is sourced from PubChem (CID 115231332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).