methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate

C12H16N2O3 — CID 84628331

IUPACmethyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OCC(CN)N2C
InChIInChI=1S/C12H16N2O3/c1-14-8(6-13)7-17-11-9(12(15)16-2)4-3-5-10(11)14/h3-5,8H,6-7,13H2,1-2H3
InChIKeyYOBBWGULCVLZNY-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.63
Rot. Bonds2

About methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate

methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate (PubChem CID 84628331) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
PubChem CID84628331
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OCC(CN)N2C
InChIInChI=1S/C12H16N2O3/c1-14-8(6-13)7-17-11-9(12(15)16-2)4-3-5-10(11)14/h3-5,8H,6-7,13H2,1-2H3
InChIKeyYOBBWGULCVLZNY-UHFFFAOYSA-N
XLogP0.63
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate with MolForge

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Related Compounds

methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 84633746
methyl 4-methyl-3-oxo-1,4-benzoxazine-8-carboxylate
CID 59153391
methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 67094663
2-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)ethanamine
CID 84620761
methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 84632202
methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
CID 67374009
2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile
CID 84619999
methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 141404727
methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 59261314
methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
CID 90038049
methyl 4-oxo-2,3-dihydrochromene-8-carboxylate
CID 122362508
methyl (3S)-3-amino-2,3-dihydro-1-benzofuran-4-carboxylate
CID 130722266

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The IUPAC name of methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate (CID 84628331) is methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate is COC(=O)c1cccc2c1OCC(CN)N2C.
What is the InChIKey of methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The InChIKey is YOBBWGULCVLZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14-8(6-13)7-17-11-9(12(15)16-2)4-3-5-10(11)14/h3-5,8H,6-7,13H2,1-2H3.
What are the key properties of methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 84628331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).