N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine

C17H17Cl3N2O2 — CID 110340085

IUPACN-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
SMILESCCOc1cc(/C=N/NC)ccc1OCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl3N2O2/c1-3-23-16-8-11(9-22-21-2)4-7-15(16)24-10-12-13(18)5-6-14(19)17(12)20/h4-9,21H,3,10H2,1-2H3/b22-9+
InChIKeyKTJXJLBMHGZLSN-LSFURLLWSA-N
MW387.69 g/mol
LogP5.18
Rot. Bonds7

About N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine

N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine (PubChem CID 110340085) has the molecular formula C17H17Cl3N2O2 and a molecular weight of 387.69 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
PubChem CID110340085
Molecular FormulaC17H17Cl3N2O2
Molecular Weight387.69 g/mol
Exact Mass386.04
IUPAC NameN-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
SMILESCCOc1cc(/C=N/NC)ccc1OCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl3N2O2/c1-3-23-16-8-11(9-22-21-2)4-7-15(16)24-10-12-13(18)5-6-14(19)17(12)20/h4-9,21H,3,10H2,1-2H3/b22-9+
InChIKeyKTJXJLBMHGZLSN-LSFURLLWSA-N
XLogP5.18
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.69
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]ethanol
CID 110507462
[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea
CID 6872804
N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline
CID 110840998
1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4081572
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340188
N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 110509381
1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 5053307
4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110506076
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110840523
3-chloro-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505280
2-[(2E)-2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136733369
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]methanamine
CID 110507323

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine?
The IUPAC name of N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine (CID 110340085) is N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine?
The canonical SMILES for N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine is CCOc1cc(/C=N/NC)ccc1OCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine?
The InChIKey is KTJXJLBMHGZLSN-LSFURLLWSA-N. The full InChI is InChI=1S/C17H17Cl3N2O2/c1-3-23-16-8-11(9-22-21-2)4-7-15(16)24-10-12-13(18)5-6-14(19)17(12)20/h4-9,21H,3,10H2,1-2H3/b22-9+.
What are the key properties of N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine?
N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine has a molecular weight of 387.69 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine is sourced from PubChem (CID 110340085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).