4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile

C12H14N2O2 — CID 116939964

IUPAC4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile
SMILESN#CCCC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N2O2/c13-5-1-2-10(14)9-3-4-11-12(8-9)16-7-6-15-11/h3-4,8,10H,1-2,6-7,14H2
InChIKeyWQMGNNIGLVQDHI-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.76
Rot. Bonds3

About 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile

4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile (PubChem CID 116939964) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile.

Molecular Properties

Compound Name4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile
PubChem CID116939964
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile
SMILESN#CCCC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N2O2/c13-5-1-2-10(14)9-3-4-11-12(8-9)16-7-6-15-11/h3-4,8,10H,1-2,6-7,14H2
InChIKeyWQMGNNIGLVQDHI-UHFFFAOYSA-N
XLogP1.76
TPSA68.27 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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile
CID 83922145
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile
CID 116940064
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
CID 171207035
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
CID 28700828
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
(4R)-4-amino-4-(3,4-dichlorophenyl)butanenitrile
CID 86705554
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile?
The IUPAC name of 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile (CID 116939964) is 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile.
What is the SMILES notation for 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile?
The canonical SMILES for 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile is N#CCCC(N)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile?
The InChIKey is WQMGNNIGLVQDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-5-1-2-10(14)9-3-4-11-12(8-9)16-7-6-15-11/h3-4,8,10H,1-2,6-7,14H2.
What are the key properties of 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile?
4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile has a molecular weight of 218.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile is sourced from PubChem (CID 116939964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).