2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine

C12H18N2O2 — CID 82025339

IUPAC2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCCC1CN(COC)c2ccc(N)cc2O1
InChIInChI=1S/C12H18N2O2/c1-3-10-7-14(8-15-2)11-5-4-9(13)6-12(11)16-10/h4-6,10H,3,7-8,13H2,1-2H3
InChIKeyXNDLKUNZLAJQCF-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.85
Rot. Bonds3

About 2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine

2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 82025339) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID82025339
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCCC1CN(COC)c2ccc(N)cc2O1
InChIInChI=1S/C12H18N2O2/c1-3-10-7-14(8-15-2)11-5-4-9(13)6-12(11)16-10/h4-6,10H,3,7-8,13H2,1-2H3
InChIKeyXNDLKUNZLAJQCF-UHFFFAOYSA-N
XLogP1.85
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of 2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine (CID 82025339) is 2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for 2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for 2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine is CCC1CN(COC)c2ccc(N)cc2O1.
What is the InChIKey of 2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is XNDLKUNZLAJQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-10-7-14(8-15-2)11-5-4-9(13)6-12(11)16-10/h4-6,10H,3,7-8,13H2,1-2H3.
What are the key properties of 2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 222.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 82025339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).