2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine

C13H18N2O — CID 82345806

IUPAC2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine
SMILESC=CCN1CC(C)(C)Oc2cccc(N)c21
InChIInChI=1S/C13H18N2O/c1-4-8-15-9-13(2,3)16-11-7-5-6-10(14)12(11)15/h4-7H,1,8-9,14H2,2-3H3
InChIKeyGRPMCKYRIYJSMZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.43
Rot. Bonds2

About 2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine

2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine (PubChem CID 82345806) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine
PubChem CID82345806
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine
SMILESC=CCN1CC(C)(C)Oc2cccc(N)c21
InChIInChI=1S/C13H18N2O/c1-4-8-15-9-13(2,3)16-11-7-5-6-10(14)12(11)15/h4-7H,1,8-9,14H2,2-3H3
InChIKeyGRPMCKYRIYJSMZ-UHFFFAOYSA-N
XLogP2.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine?
The IUPAC name of 2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine (CID 82345806) is 2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine.
What is the SMILES notation for 2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine?
The canonical SMILES for 2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine is C=CCN1CC(C)(C)Oc2cccc(N)c21.
What is the InChIKey of 2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine?
The InChIKey is GRPMCKYRIYJSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-8-15-9-13(2,3)16-11-7-5-6-10(14)12(11)15/h4-7H,1,8-9,14H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine?
2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine has a molecular weight of 218.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine is sourced from PubChem (CID 82345806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).