methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

C12H16N2O3 — CID 84628338

IUPACmethyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(C)C(CN)O2
InChIInChI=1S/C12H16N2O3/c1-7-11(6-13)17-10-4-3-8(12(15)16-2)5-9(10)14-7/h3-5,7,11,14H,6,13H2,1-2H3
InChIKeyBXPIVAPPKVOKTM-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.99
Rot. Bonds2

About methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate (PubChem CID 84628338) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
PubChem CID84628338
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(C)C(CN)O2
InChIInChI=1S/C12H16N2O3/c1-7-11(6-13)17-10-4-3-8(12(15)16-2)5-9(10)14-7/h3-5,7,11,14H,6,13H2,1-2H3
InChIKeyBXPIVAPPKVOKTM-UHFFFAOYSA-N
XLogP0.99
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84634284
1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
CID 84627787
2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine
CID 84619169
3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 84628313
1-[3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
CID 84627788
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 57332140
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 84639220
methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 84634279
methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 141413895

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate (CID 84628338) is methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)NC(C)C(CN)O2.
What is the InChIKey of methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The InChIKey is BXPIVAPPKVOKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-11(6-13)17-10-4-3-8(12(15)16-2)5-9(10)14-7/h3-5,7,11,14H,6,13H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 84628338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).