7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine

C11H19BrN2 — CID 137161050

IUPAC7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine
SMILESCC(C)C/N=C1\CC(C)CC=C(Br)N1
InChIInChI=1S/C11H19BrN2/c1-8(2)7-13-11-6-9(3)4-5-10(12)14-11/h5,8-9H,4,6-7H2,1-3H3,(H,13,14)
InChIKeyNNVZQUJJQWUPRY-UHFFFAOYSA-N
MW259.19 g/mol
LogP3.30
Rot. Bonds2

About 7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine

7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine (PubChem CID 137161050) has the molecular formula C11H19BrN2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine.

Molecular Properties

Compound Name7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine
PubChem CID137161050
Molecular FormulaC11H19BrN2
Molecular Weight259.19 g/mol
Exact Mass258.07
IUPAC Name7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine
SMILESCC(C)C/N=C1\CC(C)CC=C(Br)N1
InChIInChI=1S/C11H19BrN2/c1-8(2)7-13-11-6-9(3)4-5-10(12)14-11/h5,8-9H,4,6-7H2,1-3H3,(H,13,14)
InChIKeyNNVZQUJJQWUPRY-UHFFFAOYSA-N
XLogP3.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine?
The IUPAC name of 7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine (CID 137161050) is 7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine.
What is the SMILES notation for 7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine?
The canonical SMILES for 7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine is CC(C)C/N=C1\CC(C)CC=C(Br)N1.
What is the InChIKey of 7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine?
The InChIKey is NNVZQUJJQWUPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2/c1-8(2)7-13-11-6-9(3)4-5-10(12)14-11/h5,8-9H,4,6-7H2,1-3H3,(H,13,14).
What are the key properties of 7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine?
7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine has a molecular weight of 259.19 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methyl-N-(2-methylpropyl)-1,3,4,5-tetrahydroazepin-2-imine is sourced from PubChem (CID 137161050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).