3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

C12H16N2O3 — CID 84628313

IUPAC3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
SMILESCNCC1Oc2ccc(C(=O)O)cc2NC1C
InChIInChI=1S/C12H16N2O3/c1-7-11(6-13-2)17-10-4-3-8(12(15)16)5-9(10)14-7/h3-5,7,11,13-14H,6H2,1-2H3,(H,15,16)
InChIKeyCVHIIGHWSZZYIF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.17
Rot. Bonds3

About 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid (PubChem CID 84628313) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
PubChem CID84628313
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
SMILESCNCC1Oc2ccc(C(=O)O)cc2NC1C
InChIInChI=1S/C12H16N2O3/c1-7-11(6-13-2)17-10-4-3-8(12(15)16)5-9(10)14-7/h3-5,7,11,13-14H,6H2,1-2H3,(H,15,16)
InChIKeyCVHIIGHWSZZYIF-UHFFFAOYSA-N
XLogP1.17
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
CID 84627788
1-(6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-methylmethanamine
CID 84621363
1-[3-methyl-2-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
CID 84633172
methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84628338
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
3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
CID 84628327
2-amino-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid
CID 142117161
2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 84639220
3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
CID 84639462
2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanol
CID 84620897
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid (CID 84628313) is 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid is CNCC1Oc2ccc(C(=O)O)cc2NC1C.
What is the InChIKey of 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is CVHIIGHWSZZYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-11(6-13-2)17-10-4-3-8(12(15)16)5-9(10)14-7/h3-5,7,11,13-14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 84628313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).