4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one

C13H18N2O3 — CID 63072172

IUPAC4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one
SMILESCCOC(CN)CN1C(=O)COc2ccccc21
InChIInChI=1S/C13H18N2O3/c1-2-17-10(7-14)8-15-11-5-3-4-6-12(11)18-9-13(15)16/h3-6,10H,2,7-9,14H2,1H3
InChIKeyNWNJCLPIYPNKRB-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.78
Rot. Bonds5

About 4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one

4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 63072172) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one
PubChem CID63072172
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one
SMILESCCOC(CN)CN1C(=O)COc2ccccc21
InChIInChI=1S/C13H18N2O3/c1-2-17-10(7-14)8-15-11-5-3-4-6-12(11)18-9-13(15)16/h3-6,10H,2,7-9,14H2,1H3
InChIKeyNWNJCLPIYPNKRB-UHFFFAOYSA-N
XLogP0.78
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1,4-benzoxazin-3-one
CID 103366524
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
2-(3-amino-2-ethoxypropyl)isoindole-1,3-dione
CID 63071392
4-(2-cyclopentyl-2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 104753134
6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one
CID 63628396
4-(4-amino-3-ethoxybutyl)-2-methyl-1,4-benzoxazin-3-one
CID 63070110
4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one
CID 68910962
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
4-propanoyl-1,4-benzoxazin-3-one
CID 18325679
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 18071020

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one (CID 63072172) is 4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one is CCOC(CN)CN1C(=O)COc2ccccc21.
What is the InChIKey of 4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is NWNJCLPIYPNKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-17-10(7-14)8-15-11-5-3-4-6-12(11)18-9-13(15)16/h3-6,10H,2,7-9,14H2,1H3.
What are the key properties of 4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one?
4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 250.30 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 63072172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).