N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide

C12H17IN4O — CID 45260051

IUPACN-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide
SMILESCN1CCOc2ccc(NC3=NCCN3)cc21.I
InChIInChI=1S/C12H16N4O.HI/c1-16-6-7-17-11-3-2-9(8-10(11)16)15-12-13-4-5-14-12;/h2-3,8H,4-7H2,1H3,(H2,13,14,15);1H
InChIKeyAWOKLYMVXGSNRL-UHFFFAOYSA-N
MW360.20 g/mol
LogP1.50
Rot. Bonds1

About N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide

N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide (PubChem CID 45260051) has the molecular formula C12H17IN4O and a molecular weight of 360.20 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide
PubChem CID45260051
Molecular FormulaC12H17IN4O
Molecular Weight360.20 g/mol
Exact Mass360.04
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide
SMILESCN1CCOc2ccc(NC3=NCCN3)cc21.I
InChIInChI=1S/C12H16N4O.HI/c1-16-6-7-17-11-3-2-9(8-10(11)16)15-12-13-4-5-14-12;/h2-3,8H,4-7H2,1H3,(H2,13,14,15);1H
InChIKeyAWOKLYMVXGSNRL-UHFFFAOYSA-N
XLogP1.50
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide (CID 45260051) is N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide is CN1CCOc2ccc(NC3=NCCN3)cc21.I.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide?
The InChIKey is AWOKLYMVXGSNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O.HI/c1-16-6-7-17-11-3-2-9(8-10(11)16)15-12-13-4-5-14-12;/h2-3,8H,4-7H2,1H3,(H2,13,14,15);1H.
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide?
N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide has a molecular weight of 360.20 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;hydroiodide is sourced from PubChem (CID 45260051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).