4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

C14H20N4O — CID 141485340

IUPAC4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCN1C=CN(CCN2CCOc3cc(N)ccc32)C1
InChIInChI=1S/C14H20N4O/c1-16-4-5-17(11-16)6-7-18-8-9-19-14-10-12(15)2-3-13(14)18/h2-5,10H,6-9,11,15H2,1H3
InChIKeyCAYOWVBVDCODFL-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.14
Rot. Bonds3

About 4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 141485340) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID141485340
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCN1C=CN(CCN2CCOc3cc(N)ccc32)C1
InChIInChI=1S/C14H20N4O/c1-16-4-5-17(11-16)6-7-18-8-9-19-14-10-12(15)2-3-13(14)18/h2-5,10H,6-9,11,15H2,1H3
InChIKeyCAYOWVBVDCODFL-UHFFFAOYSA-N
XLogP1.14
TPSA44.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of 4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (CID 141485340) is 4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for 4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for 4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is CN1C=CN(CCN2CCOc3cc(N)ccc32)C1.
What is the InChIKey of 4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is CAYOWVBVDCODFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-16-4-5-17(11-16)6-7-18-8-9-19-14-10-12(15)2-3-13(14)18/h2-5,10H,6-9,11,15H2,1H3.
What are the key properties of 4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 260.34 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 141485340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).