6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one

C13H18N2O2 — CID 82339508

IUPAC6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(CCCN)cc2NC1=O
InChIInChI=1S/C13H18N2O2/c1-2-11-13(16)15-10-8-9(4-3-7-14)5-6-12(10)17-11/h5-6,8,11H,2-4,7,14H2,1H3,(H,15,16)
InChIKeySOQLFPMOTBSINU-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.69
Rot. Bonds4

About 6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one

6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one (PubChem CID 82339508) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one
PubChem CID82339508
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(CCCN)cc2NC1=O
InChIInChI=1S/C13H18N2O2/c1-2-11-13(16)15-10-8-9(4-3-7-14)5-6-12(10)17-11/h5-6,8,11H,2-4,7,14H2,1H3,(H,15,16)
InChIKeySOQLFPMOTBSINU-UHFFFAOYSA-N
XLogP1.69
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82177336
6-(2-aminoethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339533
2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355428
5-(3-aminopropyl)-3-methyl-1,3-dihydroindol-2-one
CID 82190449
6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228605
2-(2-aminoethyl)-6-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82231668
N,2-diethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355179
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
4-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]butanamide
CID 119336842
2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174332550
6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82262137

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one (CID 82339508) is 6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one is CCC1Oc2ccc(CCCN)cc2NC1=O.
What is the InChIKey of 6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is SOQLFPMOTBSINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-11-13(16)15-10-8-9(4-3-7-14)5-6-12(10)17-11/h5-6,8,11H,2-4,7,14H2,1H3,(H,15,16).
What are the key properties of 6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one?
6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).