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

C14H20N2O3 — CID 115217063

IUPAC6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CCN)cc2N(CCCO)C1=O
InChIInChI=1S/C14H20N2O3/c1-10-14(18)16(7-2-8-17)12-9-11(5-6-15)3-4-13(12)19-10/h3-4,9-10,17H,2,5-8,15H2,1H3
InChIKeyZVROBNUAXQZCQZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.68
Rot. Bonds5

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

6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 115217063) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID115217063
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CCN)cc2N(CCCO)C1=O
InChIInChI=1S/C14H20N2O3/c1-10-14(18)16(7-2-8-17)12-9-11(5-6-15)3-4-13(12)19-10/h3-4,9-10,17H,2,5-8,15H2,1H3
InChIKeyZVROBNUAXQZCQZ-UHFFFAOYSA-N
XLogP0.68
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 3044533
6-(3-aminopropyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82339879
6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82339705
6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
CID 115201020
4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338297
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339964
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
4-(2-aminoethyl)-6-tert-butyl-2-methyl-1,4-benzoxazin-3-one
CID 82142321
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197702
4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338290

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one (CID 115217063) is 6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(CCN)cc2N(CCCO)C1=O.
What is the InChIKey of 6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is ZVROBNUAXQZCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-14(18)16(7-2-8-17)12-9-11(5-6-15)3-4-13(12)19-10/h3-4,9-10,17H,2,5-8,15H2,1H3.
What are the key properties of 6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 264.32 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115217063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).