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

C12H14N2O2 — CID 62906978

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
SMILESCC(CC#N)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O2/c1-9(4-5-13)14-7-10-2-3-11-12(6-10)16-8-15-11/h2-3,6,9,14H,4,7-8H2,1H3
InChIKeyPDGQJZDAUAPAIG-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.81
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile (PubChem CID 62906978) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
PubChem CID62906978
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
SMILESCC(CC#N)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O2/c1-9(4-5-13)14-7-10-2-3-11-12(6-10)16-8-15-11/h2-3,6,9,14H,4,7-8H2,1H3
InChIKeyPDGQJZDAUAPAIG-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

2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine
CID 64631127
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
CID 61473215
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 114828301
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexylethanamine
CID 43767433
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 28649895
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82946011
2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
CID 77028888

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile (CID 62906978) is 3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile is CC(CC#N)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile?
The InChIKey is PDGQJZDAUAPAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9(4-5-13)14-7-10-2-3-11-12(6-10)16-8-15-11/h2-3,6,9,14H,4,7-8H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile?
3-(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 3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile is sourced from PubChem (CID 62906978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).