7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one

C14H18N2O2 — CID 82338731

IUPAC7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)(C)Oc2cc(CN)ccc21
InChIInChI=1S/C14H18N2O2/c1-4-7-16-11-6-5-10(9-15)8-12(11)18-14(2,3)13(16)17/h4-6,8H,1,7,9,15H2,2-3H3
InChIKeyHSOZHWJYHYGSQR-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.84
Rot. Bonds3

About 7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one

7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 82338731) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID82338731
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)(C)Oc2cc(CN)ccc21
InChIInChI=1S/C14H18N2O2/c1-4-7-16-11-6-5-10(9-15)8-12(11)18-14(2,3)13(16)17/h4-6,8H,1,7,9,15H2,2-3H3
InChIKeyHSOZHWJYHYGSQR-UHFFFAOYSA-N
XLogP1.84
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 82338731) is 7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)C(C)(C)Oc2cc(CN)ccc21.
What is the InChIKey of 7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is HSOZHWJYHYGSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-7-16-11-6-5-10(9-15)8-12(11)18-14(2,3)13(16)17/h4-6,8H,1,7,9,15H2,2-3H3.
What are the key properties of 7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 246.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).