4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one

C13H18N2O3 — CID 115216942

IUPAC4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one
SMILESCNCc1ccc2c(c1)N(CCCO)C(=O)CO2
InChIInChI=1S/C13H18N2O3/c1-14-8-10-3-4-12-11(7-10)15(5-2-6-16)13(17)9-18-12/h3-4,7,14,16H,2,5-6,8-9H2,1H3
InChIKeyDYYLWPARFFHZPK-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.51
Rot. Bonds5

About 4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one

4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one (PubChem CID 115216942) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one
PubChem CID115216942
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one
SMILESCNCc1ccc2c(c1)N(CCCO)C(=O)CO2
InChIInChI=1S/C13H18N2O3/c1-14-8-10-3-4-12-11(7-10)15(5-2-6-16)13(17)9-18-12/h3-4,7,14,16H,2,5-6,8-9H2,1H3
InChIKeyDYYLWPARFFHZPK-UHFFFAOYSA-N
XLogP0.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197922
4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115227034
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
CID 39163477
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61388107
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one (CID 115216942) is 4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one is CNCc1ccc2c(c1)N(CCCO)C(=O)CO2.
What is the InChIKey of 4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
The InChIKey is DYYLWPARFFHZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-8-10-3-4-12-11(7-10)15(5-2-6-16)13(17)9-18-12/h3-4,7,14,16H,2,5-6,8-9H2,1H3.
What are the key properties of 4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one has a molecular weight of 250.30 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115216942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).