1-(3,4-dichlorophenyl)-N-methoxyethenamine

C9H9Cl2NO — CID 57063680

IUPAC1-(3,4-dichlorophenyl)-N-methoxyethenamine
SMILESC=C(NOC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO/c1-6(12-13-2)7-3-4-8(10)9(11)5-7/h3-5,12H,1H2,2H3
InChIKeyKPTYGLATXWZMJE-UHFFFAOYSA-N
MW218.08 g/mol
LogP3.12
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-N-methoxyethenamine

1-(3,4-dichlorophenyl)-N-methoxyethenamine (PubChem CID 57063680) has the molecular formula C9H9Cl2NO and a molecular weight of 218.08 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-methoxyethenamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-methoxyethenamine
PubChem CID57063680
Molecular FormulaC9H9Cl2NO
Molecular Weight218.08 g/mol
Exact Mass217.01
IUPAC Name1-(3,4-dichlorophenyl)-N-methoxyethenamine
SMILESC=C(NOC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO/c1-6(12-13-2)7-3-4-8(10)9(11)5-7/h3-5,12H,1H2,2H3
InChIKeyKPTYGLATXWZMJE-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.08
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-Dichlorophenyl)propan-2-amine
CID 15240679
[(4-Chlorophenyl)methyl](methoxy)amine
CID 12482322
1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine
CID 57049882
1-(4-chloro-3-fluorophenyl)-N-methoxyethenamine
CID 57065375
1-(2-chloro-4-fluorophenyl)-N-methoxyethenamine
CID 57087609
(Z)-1-(4-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)ethenamine
CID 68266314
(1E,3E,5Z)-5-(3,4-dichlorophenyl)-1-fluorohepta-1,3,5-trien-4-amine
CID 146328602
(E)-1-(3,4-dichlorophenyl)-2-fluoroprop-1-en-1-amine
CID 166922645
1-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82711093
1-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethoxy)propan-1-amine
CID 82711122
1-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82711356
1-(2,3-dichloro-4-fluorophenyl)-N-methoxymethanamine
CID 131102295

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-methoxyethenamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-methoxyethenamine (CID 57063680) is 1-(3,4-dichlorophenyl)-N-methoxyethenamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-methoxyethenamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-methoxyethenamine is C=C(NOC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-methoxyethenamine?
The InChIKey is KPTYGLATXWZMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO/c1-6(12-13-2)7-3-4-8(10)9(11)5-7/h3-5,12H,1H2,2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-methoxyethenamine?
1-(3,4-dichlorophenyl)-N-methoxyethenamine has a molecular weight of 218.08 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-methoxyethenamine is sourced from PubChem (CID 57063680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).