7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one

C13H18N2O2 — CID 116994975

IUPAC7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(C(C)CN)ccc2N(C)C1=O
InChIInChI=1S/C13H18N2O2/c1-8(7-14)10-4-5-11-12(6-10)17-9(2)13(16)15(11)3/h4-6,8-9H,7,14H2,1-3H3
InChIKeyUVXZATIKJIZJHJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.49
Rot. Bonds2

About 7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one

7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one (PubChem CID 116994975) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one
PubChem CID116994975
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(C(C)CN)ccc2N(C)C1=O
InChIInChI=1S/C13H18N2O2/c1-8(7-14)10-4-5-11-12(6-10)17-9(2)13(16)15(11)3/h4-6,8-9H,7,14H2,1-3H3
InChIKeyUVXZATIKJIZJHJ-UHFFFAOYSA-N
XLogP1.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one (CID 116994975) is 7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one is CC1Oc2cc(C(C)CN)ccc2N(C)C1=O.
What is the InChIKey of 7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is UVXZATIKJIZJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8(7-14)10-4-5-11-12(6-10)17-9(2)13(16)15(11)3/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of 7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one?
7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116994975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).