N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine

C13H18Cl2N2O — CID 110507434

IUPACN-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine
SMILESCC(C)COc1c(Cl)cc(/C=N/N(C)C)cc1Cl
InChIInChI=1S/C13H18Cl2N2O/c1-9(2)8-18-13-11(14)5-10(6-12(13)15)7-16-17(3)4/h5-7,9H,8H2,1-4H3/b16-7+
InChIKeyBUNYXSKKNMZBEU-FRKPEAEDSA-N
MW289.21 g/mol
LogP3.92
Rot. Bonds5

About N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine

N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine (PubChem CID 110507434) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine
PubChem CID110507434
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC NameN-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine
SMILESCC(C)COc1c(Cl)cc(/C=N/N(C)C)cc1Cl
InChIInChI=1S/C13H18Cl2N2O/c1-9(2)8-18-13-11(14)5-10(6-12(13)15)7-16-17(3)4/h5-7,9H,8H2,1-4H3/b16-7+
InChIKeyBUNYXSKKNMZBEU-FRKPEAEDSA-N
XLogP3.92
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine?
The IUPAC name of N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine (CID 110507434) is N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine.
What is the SMILES notation for N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine?
The canonical SMILES for N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine is CC(C)COc1c(Cl)cc(/C=N/N(C)C)cc1Cl.
What is the InChIKey of N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine?
The InChIKey is BUNYXSKKNMZBEU-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H18Cl2N2O/c1-9(2)8-18-13-11(14)5-10(6-12(13)15)7-16-17(3)4/h5-7,9H,8H2,1-4H3/b16-7+.
What are the key properties of N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine?
N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine has a molecular weight of 289.21 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine is sourced from PubChem (CID 110507434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).