2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid

C14H19NO4 — CID 115219345

IUPAC2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
SMILESCc1cc2c(cc1N(C)CC(C)C(=O)O)OCCO2
InChIInChI=1S/C14H19NO4/c1-9-6-12-13(19-5-4-18-12)7-11(9)15(3)8-10(2)14(16)17/h6-7,10H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyXRZGBXZCOYIUDZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.92
Rot. Bonds4

About 2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid

2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid (PubChem CID 115219345) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
PubChem CID115219345
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
SMILESCc1cc2c(cc1N(C)CC(C)C(=O)O)OCCO2
InChIInChI=1S/C14H19NO4/c1-9-6-12-13(19-5-4-18-12)7-11(9)15(3)8-10(2)14(16)17/h6-7,10H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyXRZGBXZCOYIUDZ-UHFFFAOYSA-N
XLogP1.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-N-methyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115196418
1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115196459
3-hydroxy-N-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 115138893
N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 115198438
1-N,2-dimethyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115135785
methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
CID 115232838
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol
CID 115250718
3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid
CID 117042160
2-(ethylamino)-N-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 115157805
N-(azetidin-3-ylmethyl)-N,7-dimethyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115207411
2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 116926956

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid (CID 115219345) is 2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid is Cc1cc2c(cc1N(C)CC(C)C(=O)O)OCCO2.
What is the InChIKey of 2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid?
The InChIKey is XRZGBXZCOYIUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-6-12-13(19-5-4-18-12)7-11(9)15(3)8-10(2)14(16)17/h6-7,10H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid?
2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid is sourced from PubChem (CID 115219345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).