4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one

C15H22N2O3 — CID 43166070

IUPAC4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCCCNCC(O)CN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C15H22N2O3/c1-3-8-16-9-12(18)10-17-13-6-4-5-7-14(13)20-11(2)15(17)19/h4-7,11-12,16,18H,3,8-10H2,1-2H3
InChIKeyIMEAEFKLQCTXNR-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.16
Rot. Bonds6

About 4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one

4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 43166070) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID43166070
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCCCNCC(O)CN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C15H22N2O3/c1-3-8-16-9-12(18)10-17-13-6-4-5-7-14(13)20-11(2)15(17)19/h4-7,11-12,16,18H,3,8-10H2,1-2H3
InChIKeyIMEAEFKLQCTXNR-UHFFFAOYSA-N
XLogP1.16
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one (CID 43166070) is 4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one is CCCNCC(O)CN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of 4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is IMEAEFKLQCTXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-8-16-9-12(18)10-17-13-6-4-5-7-14(13)20-11(2)15(17)19/h4-7,11-12,16,18H,3,8-10H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one?
4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 278.35 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(propylamino)propyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 43166070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).