6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one

C17H26N2O2 — CID 82028368

IUPAC6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one
SMILESCCCC(CC)CCN1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C17H26N2O2/c1-3-5-13(4-2)8-9-19-15-10-14(11-18)6-7-16(15)21-12-17(19)20/h6-7,10,13H,3-5,8-9,11-12,18H2,1-2H3
InChIKeyNSWTWURDVGSJPZ-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.09
Rot. Bonds7

About 6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one

6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one (PubChem CID 82028368) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one
PubChem CID82028368
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one
SMILESCCCC(CC)CCN1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C17H26N2O2/c1-3-5-13(4-2)8-9-19-15-10-14(11-18)6-7-16(15)21-12-17(19)20/h6-7,10,13H,3-5,8-9,11-12,18H2,1-2H3
InChIKeyNSWTWURDVGSJPZ-UHFFFAOYSA-N
XLogP3.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
CID 115205853
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
6-(aminomethyl)-4-(3-amino-3-methylbutyl)-1,4-benzoxazin-3-one
CID 115200626
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
CID 115234043
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one (CID 82028368) is 6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one is CCCC(CC)CCN1C(=O)COc2ccc(CN)cc21.
What is the InChIKey of 6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one?
The InChIKey is NSWTWURDVGSJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-5-13(4-2)8-9-19-15-10-14(11-18)6-7-16(15)21-12-17(19)20/h6-7,10,13H,3-5,8-9,11-12,18H2,1-2H3.
What are the key properties of 6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one?
6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one has a molecular weight of 290.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).