2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile

C16H13ClN2O2 — CID 43347932

IUPAC2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C16H13ClN2O2/c17-14-8-13(3-2-12(14)9-18)19-10-11-1-4-15-16(7-11)21-6-5-20-15/h1-4,7-8,19H,5-6,10H2
InChIKeyQDPBLNGCMGYAGI-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.59
Rot. Bonds3

About 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile

2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile (PubChem CID 43347932) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile
PubChem CID43347932
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C16H13ClN2O2/c17-14-8-13(3-2-12(14)9-18)19-10-11-1-4-15-16(7-11)21-6-5-20-15/h1-4,7-8,19H,5-6,10H2
InChIKeyQDPBLNGCMGYAGI-UHFFFAOYSA-N
XLogP3.59
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-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

2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
2-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylamino)benzonitrile
CID 63939427
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
CID 55770128
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile
CID 65341237

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile (CID 43347932) is 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2ccc3c(c2)OCCO3)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile?
The InChIKey is QDPBLNGCMGYAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-14-8-13(3-2-12(14)9-18)19-10-11-1-4-15-16(7-11)21-6-5-20-15/h1-4,7-8,19H,5-6,10H2.
What are the key properties of 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile?
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile has a molecular weight of 300.75 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile is sourced from PubChem (CID 43347932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).