4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one

C13H18N2O2 — CID 117007291

IUPAC4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
SMILESCN(C)CCCN1C(=O)COc2ccccc21
InChIInChI=1S/C13H18N2O2/c1-14(2)8-5-9-15-11-6-3-4-7-12(11)17-10-13(15)16/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyVEYWTJVJKYXPMC-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.36
Rot. Bonds4

About 4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one

4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one (PubChem CID 117007291) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
PubChem CID117007291
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
SMILESCN(C)CCCN1C(=O)COc2ccccc21
InChIInChI=1S/C13H18N2O2/c1-14(2)8-5-9-15-11-6-3-4-7-12(11)17-10-13(15)16/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyVEYWTJVJKYXPMC-UHFFFAOYSA-N
XLogP1.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 82346099
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
3-[3-(dimethylamino)propyl]-1,3-oxazolidine-2,4-dione
CID 23622650
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
4-[3-(4-aminopiperidin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 46930439
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337
(E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide
CID 146100935

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one (CID 117007291) is 4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one is CN(C)CCCN1C(=O)COc2ccccc21.
What is the InChIKey of 4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one?
The InChIKey is VEYWTJVJKYXPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-14(2)8-5-9-15-11-6-3-4-7-12(11)17-10-13(15)16/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one?
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 117007291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).