N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

C21H22BrN5 — CID 1369192

IUPACN-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESBrc1ccccc1C=NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C21H22BrN5/c22-19-9-5-4-8-18(19)10-23-24-20(17-6-2-1-3-7-17)21-11-25-14-26(12-21)16-27(13-21)15-25/h1-10H,11-16H2
InChIKeyJNNBJMFWMSZZBO-UHFFFAOYSA-N
MW424.35 g/mol
LogP3.08
Rot. Bonds4

About N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (PubChem CID 1369192) has the molecular formula C21H22BrN5 and a molecular weight of 424.35 g/mol. Its IUPAC name is N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
PubChem CID1369192
Molecular FormulaC21H22BrN5
Molecular Weight424.35 g/mol
Exact Mass423.11
IUPAC NameN-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESBrc1ccccc1C=NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C21H22BrN5/c22-19-9-5-4-8-18(19)10-23-24-20(17-6-2-1-3-7-17)21-11-25-14-26(12-21)16-27(13-21)15-25/h1-10H,11-16H2
InChIKeyJNNBJMFWMSZZBO-UHFFFAOYSA-N
XLogP3.08
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The IUPAC name of N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (CID 1369192) is N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.
What is the SMILES notation for N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The canonical SMILES for N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is Brc1ccccc1C=NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2.
What is the InChIKey of N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The InChIKey is JNNBJMFWMSZZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5/c22-19-9-5-4-8-18(19)10-23-24-20(17-6-2-1-3-7-17)21-11-25-14-26(12-21)16-27(13-21)15-25/h1-10H,11-16H2.
What are the key properties of N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine has a molecular weight of 424.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is sourced from PubChem (CID 1369192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).