N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

C25H18Br2Cl2N2O — CID 98050135

About N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (PubChem CID 98050135) has the molecular formula C25H18Br2Cl2N2O and a molecular weight of 593.15 g/mol. Its IUPAC name is N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.

Molecular Properties

• Compound Name: N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
• PubChem CID: 98050135
• Molecular Formula: C25H18Br2Cl2N2O
• Molecular Weight: 593.15 g/mol
• Exact Mass: 589.92
• IUPAC Name: N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
• SMILES: Clc1cccc(Cl)c1CN/N=C\c1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1
• InChI: InChI=1S/C25H18Br2Cl2N2O/c26-21-11-16(13-30-31-14-20-23(28)9-4-10-24(20)29)12-22(27)25(21)32-15-18-7-3-6-17-5-1-2-8-19(17)18/h1-13,31H,14-15H2/b30-13-
• InChIKey: TYMCNGSRZRDFGD-YNFMAFFXSA-N
• XLogP: 8.37
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.15
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?

The IUPAC name of N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (CID 98050135) is N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.

What is the SMILES notation for N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?

The canonical SMILES for N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is Clc1cccc(Cl)c1CN/N=C\c1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1.

What is the InChIKey of N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?

The InChIKey is TYMCNGSRZRDFGD-YNFMAFFXSA-N. The full InChI is InChI=1S/C25H18Br2Cl2N2O/c26-21-11-16(13-30-31-14-20-23(28)9-4-10-24(20)29)12-22(27)25(21)32-15-18-7-3-6-17-5-1-2-8-19(17)18/h1-13,31H,14-15H2/b30-13-.

What are the key properties of N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?

N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine has a molecular weight of 593.15 g/mol, XLogP of 8.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is sourced from PubChem (CID 98050135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).