1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine

C17H16Cl2N2O2 — CID 19060154

IUPAC1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine
SMILESC/C(=N\NCc1c(Cl)cccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16Cl2N2O2/c1-11(12-5-6-16-17(9-12)23-8-7-22-16)21-20-10-13-14(18)3-2-4-15(13)19/h2-6,9,20H,7-8,10H2,1H3/b21-11+
InChIKeyVOCODQYIQGBJIL-SRZZPIQSSA-N
MW351.23 g/mol
LogP4.28
Rot. Bonds4

About 1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine

1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine (PubChem CID 19060154) has the molecular formula C17H16Cl2N2O2 and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine
PubChem CID19060154
Molecular FormulaC17H16Cl2N2O2
Molecular Weight351.23 g/mol
Exact Mass350.06
IUPAC Name1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine
SMILESC/C(=N\NCc1c(Cl)cccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16Cl2N2O2/c1-11(12-5-6-16-17(9-12)23-8-7-22-16)21-20-10-13-14(18)3-2-4-15(13)19/h2-6,9,20H,7-8,10H2,1H3/b21-11+
InChIKeyVOCODQYIQGBJIL-SRZZPIQSSA-N
XLogP4.28
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydroxylamine
CID 3146849
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-methylaniline
CID 9014748
3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide
CID 3108759
(Z)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[(E)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 99042040
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 4542130
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide
CID 43881056
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
CID 95761894
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide
CID 36558799
2-(3-bromophenoxy)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]acetamide
CID 6272149
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-methylbenzenesulfonamide
CID 5094296
N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115695848

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine?
The IUPAC name of 1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine (CID 19060154) is 1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine?
The canonical SMILES for 1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine is C/C(=N\NCc1c(Cl)cccc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine?
The InChIKey is VOCODQYIQGBJIL-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c1-11(12-5-6-16-17(9-12)23-8-7-22-16)21-20-10-13-14(18)3-2-4-15(13)19/h2-6,9,20H,7-8,10H2,1H3/b21-11+.
What are the key properties of 1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine?
1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine has a molecular weight of 351.23 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine is sourced from PubChem (CID 19060154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).