3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide

C12H17N3O2 — CID 170876312

IUPAC3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide
SMILESCN1CCOc2cc(C(N)CC(N)=O)ccc21
InChIInChI=1S/C12H17N3O2/c1-15-4-5-17-11-6-8(2-3-10(11)15)9(13)7-12(14)16/h2-3,6,9H,4-5,7,13H2,1H3,(H2,14,16)
InChIKeyVIJWOEBZGDIGCS-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.39
Rot. Bonds3

About 3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide

3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide (PubChem CID 170876312) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide.

Molecular Properties

Compound Name3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide
PubChem CID170876312
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide
SMILESCN1CCOc2cc(C(N)CC(N)=O)ccc21
InChIInChI=1S/C12H17N3O2/c1-15-4-5-17-11-6-8(2-3-10(11)15)9(13)7-12(14)16/h2-3,6,9H,4-5,7,13H2,1H3,(H2,14,16)
InChIKeyVIJWOEBZGDIGCS-UHFFFAOYSA-N
XLogP0.39
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
CID 116849196
(1R)-2-amino-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
CID 95941521
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formaldehyde
CID 178062426
(1S)-3-amino-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-ol
CID 95941519
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-2-amine
CID 82340016
7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 117292430
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-propan-2-yl-1,3-benzodioxole
CID 162748786
methyl 2-amino-2-[(5S)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]acetate
CID 70287593
3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-ol
CID 83777474
4-methyl-6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazine
CID 176694445

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide?
The IUPAC name of 3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide (CID 170876312) is 3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide.
What is the SMILES notation for 3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide?
The canonical SMILES for 3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide is CN1CCOc2cc(C(N)CC(N)=O)ccc21.
What is the InChIKey of 3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide?
The InChIKey is VIJWOEBZGDIGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-15-4-5-17-11-6-8(2-3-10(11)15)9(13)7-12(14)16/h2-3,6,9H,4-5,7,13H2,1H3,(H2,14,16).
What are the key properties of 3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide?
3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide has a molecular weight of 235.29 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propanamide is sourced from PubChem (CID 170876312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).