1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine

C19H32Cl2N2O4 — CID 159812705

IUPAC1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine
SMILESCCOC(C/N=C/c1cc(Cl)cc(Cl)c1)OCC.CCOC(CN)OCC
InChIInChI=1S/C13H17Cl2NO2.C6H15NO2/c1-3-17-13(18-4-2)9-16-8-10-5-11(14)7-12(15)6-10;1-3-8-6(5-7)9-4-2/h5-8,13H,3-4,9H2,1-2H3;6H,3-5,7H2,1-2H3/b16-8+;
InChIKeyNLFQVPDMTJWZNH-OHGISNTKSA-N
MW423.38 g/mol
LogP4.16
Rot. Bonds12

About 1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine

1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine (PubChem CID 159812705) has the molecular formula C19H32Cl2N2O4 and a molecular weight of 423.38 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine
PubChem CID159812705
Molecular FormulaC19H32Cl2N2O4
Molecular Weight423.38 g/mol
Exact Mass422.17
IUPAC Name1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine
SMILESCCOC(C/N=C/c1cc(Cl)cc(Cl)c1)OCC.CCOC(CN)OCC
InChIInChI=1S/C13H17Cl2NO2.C6H15NO2/c1-3-17-13(18-4-2)9-16-8-10-5-11(14)7-12(15)6-10;1-3-8-6(5-7)9-4-2/h5-8,13H,3-4,9H2,1-2H3;6H,3-5,7H2,1-2H3/b16-8+;
InChIKeyNLFQVPDMTJWZNH-OHGISNTKSA-N
XLogP4.16
TPSA75.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine?
The IUPAC name of 1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine (CID 159812705) is 1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine?
The canonical SMILES for 1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine is CCOC(C/N=C/c1cc(Cl)cc(Cl)c1)OCC.CCOC(CN)OCC.
What is the InChIKey of 1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine?
The InChIKey is NLFQVPDMTJWZNH-OHGISNTKSA-N. The full InChI is InChI=1S/C13H17Cl2NO2.C6H15NO2/c1-3-17-13(18-4-2)9-16-8-10-5-11(14)7-12(15)6-10;1-3-8-6(5-7)9-4-2/h5-8,13H,3-4,9H2,1-2H3;6H,3-5,7H2,1-2H3/b16-8+;.
What are the key properties of 1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine?
1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine has a molecular weight of 423.38 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-N-(2,2-diethoxyethyl)methanimine;2,2-diethoxyethanamine is sourced from PubChem (CID 159812705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).