3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

C14H20N2O3 — CID 84639462

IUPAC3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESCNCCC1Oc2ccc(C(=O)O)cc2N(C)C1C
InChIInChI=1S/C14H20N2O3/c1-9-12(6-7-15-2)19-13-5-4-10(14(17)18)8-11(13)16(9)3/h4-5,8-9,12,15H,6-7H2,1-3H3,(H,17,18)
InChIKeyKBCDRDNXZUIOHS-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.58
Rot. Bonds4

About 3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (PubChem CID 84639462) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
PubChem CID84639462
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESCNCCC1Oc2ccc(C(=O)O)cc2N(C)C1C
InChIInChI=1S/C14H20N2O3/c1-9-12(6-7-15-2)19-13-5-4-10(14(17)18)8-11(13)16(9)3/h4-5,8-9,12,15H,6-7H2,1-3H3,(H,17,18)
InChIKeyKBCDRDNXZUIOHS-UHFFFAOYSA-N
XLogP1.58
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid with MolForge

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Related Compounds

2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
CID 84626816
6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84633437
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
1-[3-methyl-2-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
CID 84633172
3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 84628313
2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 84626820
methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 84634279
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030644
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (CID 84639462) is 3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is CNCCC1Oc2ccc(C(=O)O)cc2N(C)C1C.
What is the InChIKey of 3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is KBCDRDNXZUIOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-12(6-7-15-2)19-13-5-4-10(14(17)18)8-11(13)16(9)3/h4-5,8-9,12,15H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 84639462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).