N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride

C16H17Br2ClN2O2 — CID 171436867

IUPACN-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCOc1ccc(CN/N=C/c2ccc(Br)c(OC)c2Br)cc1.Cl
InChIInChI=1S/C16H16Br2N2O2.ClH/c1-21-13-6-3-11(4-7-13)9-19-20-10-12-5-8-14(17)16(22-2)15(12)18;/h3-8,10,19H,9H2,1-2H3;1H/b20-10+;
InChIKeyNDJIAHFNEZZMPG-XZISABOOSA-N
MW464.59 g/mol
LogP4.77
Rot. Bonds6

About N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride

N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride (PubChem CID 171436867) has the molecular formula C16H17Br2ClN2O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride
PubChem CID171436867
Molecular FormulaC16H17Br2ClN2O2
Molecular Weight464.59 g/mol
Exact Mass461.93
IUPAC NameN-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCOc1ccc(CN/N=C/c2ccc(Br)c(OC)c2Br)cc1.Cl
InChIInChI=1S/C16H16Br2N2O2.ClH/c1-21-13-6-3-11(4-7-13)9-19-20-10-12-5-8-14(17)16(22-2)15(12)18;/h3-8,10,19H,9H2,1-2H3;1H/b20-10+;
InChIKeyNDJIAHFNEZZMPG-XZISABOOSA-N
XLogP4.77
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.77
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)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]ethanamine;hydrochloride
CID 171437254
N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515468
1-phenyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]methanamine
CID 3287826
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 136789403
N-[(2,6-dibromo-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;ethane
CID 142156026
2-bromo-4-[(Z)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-6-methoxyphenol
CID 137075508
1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176236
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]methanamine
CID 143158579
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945039
N-(bromomethyl)-1-(4-methoxyphenyl)methanamine
CID 115261836
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The IUPAC name of N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride (CID 171436867) is N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride is COc1ccc(CN/N=C/c2ccc(Br)c(OC)c2Br)cc1.Cl.
What is the InChIKey of N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The InChIKey is NDJIAHFNEZZMPG-XZISABOOSA-N. The full InChI is InChI=1S/C16H16Br2N2O2.ClH/c1-21-13-6-3-11(4-7-13)9-19-20-10-12-5-8-14(17)16(22-2)15(12)18;/h3-8,10,19H,9H2,1-2H3;1H/b20-10+;.
What are the key properties of N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride?
N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride has a molecular weight of 464.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dibromo-3-methoxyphenyl)methylideneamino]-1-(4-methoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 171436867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).