3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid

C12H16N2O3 — CID 84628327

IUPAC3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
SMILESCNCC1Oc2c(cccc2C(=O)O)NC1C
InChIInChI=1S/C12H16N2O3/c1-7-10(6-13-2)17-11-8(12(15)16)4-3-5-9(11)14-7/h3-5,7,10,13-14H,6H2,1-2H3,(H,15,16)
InChIKeyBVYXMKVHQQVORY-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.17
Rot. Bonds3

About 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid

3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid (PubChem CID 84628327) 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-8-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
PubChem CID84628327
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
SMILESCNCC1Oc2c(cccc2C(=O)O)NC1C
InChIInChI=1S/C12H16N2O3/c1-7-10(6-13-2)17-11-8(12(15)16)4-3-5-9(11)14-7/h3-5,7,10,13-14H,6H2,1-2H3,(H,15,16)
InChIKeyBVYXMKVHQQVORY-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

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
(2S,3R)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551920
(2R,3S)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551926
(2R,3R)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551922
6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid
CID 84627452
2-(8-chloro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanol
CID 84625365
10H-phenoxazine-4,6-dicarboxylic acid
CID 14031272
2-(8-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanamine
CID 84621369
2-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
CID 117202955
2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 119434263
2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-8-carboxamide
CID 110701855

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid (CID 84628327) is 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid is CNCC1Oc2c(cccc2C(=O)O)NC1C.
What is the InChIKey of 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is BVYXMKVHQQVORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-10(6-13-2)17-11-8(12(15)16)4-3-5-9(11)14-7/h3-5,7,10,13-14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid?
3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-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-8-carboxylic acid is sourced from PubChem (CID 84628327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).