2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile

C12H14N2O2 — CID 62906635

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
SMILESCCC(C#N)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O2/c1-2-10(6-13)14-7-9-3-4-11-12(5-9)16-8-15-11/h3-5,10,14H,2,7-8H2,1H3
InChIKeyVDXKRZCSMKHYNM-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.81
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile

2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile (PubChem CID 62906635) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
PubChem CID62906635
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
SMILESCCC(C#N)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O2/c1-2-10(6-13)14-7-9-3-4-11-12(5-9)16-8-15-11/h3-5,10,14H,2,7-8H2,1H3
InChIKeyVDXKRZCSMKHYNM-UHFFFAOYSA-N
XLogP1.81
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine
CID 93341377
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)hexan-3-amine
CID 62117418
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile
CID 115253758
N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
CID 82118419
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile (CID 62906635) is 2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile is CCC(C#N)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile?
The InChIKey is VDXKRZCSMKHYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-10(6-13)14-7-9-3-4-11-12(5-9)16-8-15-11/h3-5,10,14H,2,7-8H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile?
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile has a molecular weight of 218.26 g/mol, XLogP of 1.81, 4 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-ylmethylamino)butanenitrile is sourced from PubChem (CID 62906635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).