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

C16H15Cl3N2O — CID 110339767

IUPACN-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
SMILESCN(C)/N=C/c1ccc(OCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H15Cl3N2O/c1-21(2)20-9-11-3-5-12(6-4-11)22-10-13-14(17)7-8-15(18)16(13)19/h3-9H,10H2,1-2H3/b20-9+
InChIKeyDGPZVEVCROOLAA-AWQFTUOYSA-N
MW357.67 g/mol
LogP5.12
Rot. Bonds5

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

N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine (PubChem CID 110339767) has the molecular formula C16H15Cl3N2O and a molecular weight of 357.67 g/mol. Its IUPAC name is N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
PubChem CID110339767
Molecular FormulaC16H15Cl3N2O
Molecular Weight357.67 g/mol
Exact Mass356.02
IUPAC NameN-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
SMILESCN(C)/N=C/c1ccc(OCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H15Cl3N2O/c1-21(2)20-9-11-3-5-12(6-4-11)22-10-13-14(17)7-8-15(18)16(13)19/h3-9H,10H2,1-2H3/b20-9+
InChIKeyDGPZVEVCROOLAA-AWQFTUOYSA-N
XLogP5.12
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.67
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(NE)-N-[[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 42303354
1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6155707
N-methyl-N-[(E)-(4-propoxyphenyl)methylideneamino]methanamine
CID 110337853
[(Z)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 5416165
4-[(dimethylhydrazinylidene)methyl]aniline
CID 123147068
1-(2,6-dichlorophenyl)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 19060245
1-(2,6-dichlorophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]methanamine
CID 19059891
N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine
CID 110507434
4-[(E)-(dimethylhydrazinylidene)methyl]-N-methyl-N-phenylaniline
CID 56698447
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382186
1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4580725
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-methylaniline
CID 90481154

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine?
The IUPAC name of N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine (CID 110339767) is N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine.
What is the SMILES notation for N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine?
The canonical SMILES for N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine is CN(C)/N=C/c1ccc(OCc2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine?
The InChIKey is DGPZVEVCROOLAA-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H15Cl3N2O/c1-21(2)20-9-11-3-5-12(6-4-11)22-10-13-14(17)7-8-15(18)16(13)19/h3-9H,10H2,1-2H3/b20-9+.
What are the key properties of N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine?
N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine has a molecular weight of 357.67 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine is sourced from PubChem (CID 110339767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).