6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one

C14H20N2O3 — CID 115217799

IUPAC6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
SMILESNCCc1ccc2c(c1)N(CCCCO)C(=O)CO2
InChIInChI=1S/C14H20N2O3/c15-6-5-11-3-4-13-12(9-11)16(7-1-2-8-17)14(18)10-19-13/h3-4,9,17H,1-2,5-8,10,15H2
InChIKeyKHBDWCVGNPFWJA-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.69
Rot. Bonds6

About 6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one

6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one (PubChem CID 115217799) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
PubChem CID115217799
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
SMILESNCCc1ccc2c(c1)N(CCCCO)C(=O)CO2
InChIInChI=1S/C14H20N2O3/c15-6-5-11-3-4-13-12(9-11)16(7-1-2-8-17)14(18)10-19-13/h3-4,9,17H,1-2,5-8,10,15H2
InChIKeyKHBDWCVGNPFWJA-UHFFFAOYSA-N
XLogP0.69
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.69
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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Related Compounds

4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115216942
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339941

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one (CID 115217799) is 6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one is NCCc1ccc2c(c1)N(CCCCO)C(=O)CO2.
What is the InChIKey of 6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one?
The InChIKey is KHBDWCVGNPFWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c15-6-5-11-3-4-13-12(9-11)16(7-1-2-8-17)14(18)10-19-13/h3-4,9,17H,1-2,5-8,10,15H2.
What are the key properties of 6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one?
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one has a molecular weight of 264.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115217799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).