N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C26H22Br2N2O2 — CID 17245610

IUPACN-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C26H22Br2N2O2/c1-31-25-12-5-3-8-20(25)16-30-29-15-18-13-23(27)26(24(28)14-18)32-17-21-10-6-9-19-7-2-4-11-22(19)21/h2-15,30H,16-17H2,1H3/b29-15+
InChIKeyKLMKUKWWJFBKKV-WKULSOCRSA-N
MW554.28 g/mol
LogP7.08
Rot. Bonds8

About N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 17245610) has the molecular formula C26H22Br2N2O2 and a molecular weight of 554.28 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
PubChem CID17245610
Molecular FormulaC26H22Br2N2O2
Molecular Weight554.28 g/mol
Exact Mass552.00
IUPAC NameN-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C26H22Br2N2O2/c1-31-25-12-5-3-8-20(25)16-30-29-15-18-13-23(27)26(24(28)14-18)32-17-21-10-6-9-19-7-2-4-11-22(19)21/h2-15,30H,16-17H2,1H3/b29-15+
InChIKeyKLMKUKWWJFBKKV-WKULSOCRSA-N
XLogP7.08
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.28
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245617
N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 98050135
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945039
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245640
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147588
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147432
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245582
N-[(E)-(3-bromophenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245736
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061286
4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 17246043
4-[[2-bromo-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148432
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126308931

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 17245610) is N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C/c1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1.
What is the InChIKey of N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The InChIKey is KLMKUKWWJFBKKV-WKULSOCRSA-N. The full InChI is InChI=1S/C26H22Br2N2O2/c1-31-25-12-5-3-8-20(25)16-30-29-15-18-13-23(27)26(24(28)14-18)32-17-21-10-6-9-19-7-2-4-11-22(19)21/h2-15,30H,16-17H2,1H3/b29-15+.
What are the key properties of N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 554.28 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 17245610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).