4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile

C12H14N2O — CID 116940064

IUPAC4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile
SMILESN#CCCC(N)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H14N2O/c13-6-1-2-11(14)9-3-4-12-10(8-9)5-7-15-12/h3-4,8,11H,1-2,5,7,14H2
InChIKeyKOWXBSPWRLNSEI-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.93
Rot. Bonds3

About 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile

4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile (PubChem CID 116940064) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile.

Molecular Properties

Compound Name4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile
PubChem CID116940064
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile
SMILESN#CCCC(N)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H14N2O/c13-6-1-2-11(14)9-3-4-12-10(8-9)5-7-15-12/h3-4,8,11H,1-2,5,7,14H2
InChIKeyKOWXBSPWRLNSEI-UHFFFAOYSA-N
XLogP1.93
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile
CID 116939964
(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-fluoropropan-1-amine
CID 131499914
1-(2,3-dihydro-1-benzofuran-5-yl)pentan-1-amine;hydrochloride
CID 86262922
(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoroethanamine;hydrochloride
CID 171202474
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 66513598
3-amino-3-(3,4-dihydro-2H-chromen-6-yl)propanenitrile
CID 116851252
(4R)-4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 28744449
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 43209176
6-amino-6-(2,3-dihydro-1-benzofuran-5-yl)hexanamide
CID 54927378
(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-4-phenylbutan-1-amine
CID 794253
1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-1-amine;hydrochloride
CID 86262999
(1R)-2-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)ethanamine;hydrochloride
CID 171202488

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile?
The IUPAC name of 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile (CID 116940064) is 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile.
What is the SMILES notation for 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile?
The canonical SMILES for 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile is N#CCCC(N)c1ccc2c(c1)CCO2.
What is the InChIKey of 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile?
The InChIKey is KOWXBSPWRLNSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-6-1-2-11(14)9-3-4-12-10(8-9)5-7-15-12/h3-4,8,11H,1-2,5,7,14H2.
What are the key properties of 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile?
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile has a molecular weight of 202.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile is sourced from PubChem (CID 116940064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).