2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile

C16H14N2O2 — CID 43583479

IUPAC2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCc1cccc2c1OCCO2
InChIInChI=1S/C16H14N2O2/c17-10-12-4-1-2-6-14(12)18-11-13-5-3-7-15-16(13)20-9-8-19-15/h1-7,18H,8-9,11H2
InChIKeyDBHFCPOWAZVMEM-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.94
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile

2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile (PubChem CID 43583479) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
PubChem CID43583479
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCc1cccc2c1OCCO2
InChIInChI=1S/C16H14N2O2/c17-10-12-4-1-2-6-14(12)18-11-13-5-3-7-15-16(13)20-9-8-19-15/h1-7,18H,8-9,11H2
InChIKeyDBHFCPOWAZVMEM-UHFFFAOYSA-N
XLogP2.94
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 82693282
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5-fluorobenzonitrile
CID 133385586
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
CID 43681464
2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
CID 82708415
2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile
CID 62307446
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
CID 133385416
2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61317436
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
CID 43583395
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyridin-3-amine
CID 79041608
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile
CID 133385609
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile
CID 133385680

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile (CID 43583479) is 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile is N#Cc1ccccc1NCc1cccc2c1OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile?
The InChIKey is DBHFCPOWAZVMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-10-12-4-1-2-6-14(12)18-11-13-5-3-7-15-16(13)20-9-8-19-15/h1-7,18H,8-9,11H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile?
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 43583479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).