2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile

C17H16ClN3O2 — CID 78862593

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(NCc2cc(Cl)c3c(c2)OCCO3)n1
InChIInChI=1S/C17H16ClN3O2/c1-10-5-11(2)21-17(13(10)8-19)20-9-12-6-14(18)16-15(7-12)22-3-4-23-16/h5-7H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyHKDPFMYRGUHYLJ-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.61
Rot. Bonds3

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 78862593) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID78862593
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(NCc2cc(Cl)c3c(c2)OCCO3)n1
InChIInChI=1S/C17H16ClN3O2/c1-10-5-11(2)21-17(13(10)8-19)20-9-12-6-14(18)16-15(7-12)22-3-4-23-16/h5-7H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyHKDPFMYRGUHYLJ-UHFFFAOYSA-N
XLogP3.61
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine
CID 136576845
2-[(4-cyanophenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 60917666
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 56813357
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 17474772
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63306088
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline
CID 43217463
2-[(2-chloro-6-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 103292554
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanenitrile
CID 119115198
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
4,6-dimethyl-2-(3,3,3-trifluoropropylamino)pyridine-3-carbonitrile
CID 63226839
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine
CID 78901330
4,6-dimethyl-2-(2-phenylethylamino)pyridine-3-carbonitrile
CID 32677882

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile (CID 78862593) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(NCc2cc(Cl)c3c(c2)OCCO3)n1.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is HKDPFMYRGUHYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-10-5-11(2)21-17(13(10)8-19)20-9-12-6-14(18)16-15(7-12)22-3-4-23-16/h5-7H,3-4,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 329.79 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 78862593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).