3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid

C13H17NO4 — CID 117042160

IUPAC3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid
SMILESCc1cc2c(cc1N(C)C(C)CC(=O)O)OCO2
InChIInChI=1S/C13H17NO4/c1-8-4-11-12(18-7-17-11)6-10(8)14(3)9(2)5-13(15)16/h4,6,9H,5,7H2,1-3H3,(H,15,16)
InChIKeyPSZJJKRVASEIOG-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.02
Rot. Bonds4

About 3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid

3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid (PubChem CID 117042160) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid
PubChem CID117042160
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid
SMILESCc1cc2c(cc1N(C)C(C)CC(=O)O)OCO2
InChIInChI=1S/C13H17NO4/c1-8-4-11-12(18-7-17-11)6-10(8)14(3)9(2)5-13(15)16/h4,6,9H,5,7H2,1-3H3,(H,15,16)
InChIKeyPSZJJKRVASEIOG-UHFFFAOYSA-N
XLogP2.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.02
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

2-N-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 117039946
1-(hydroxymethyl)-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 115182186
1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115196459
3-amino-2-hydroxy-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)propanamide
CID 115180466
methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
CID 115232838
2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115219345
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
4-hydroxy-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115162942
2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol
CID 115250718
2-(N,2,4,5-tetramethylanilino)butanedioic acid
CID 115144332
methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
CID 115171057

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid?
The IUPAC name of 3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid (CID 117042160) is 3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid is Cc1cc2c(cc1N(C)C(C)CC(=O)O)OCO2.
What is the InChIKey of 3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid?
The InChIKey is PSZJJKRVASEIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-4-11-12(18-7-17-11)6-10(8)14(3)9(2)5-13(15)16/h4,6,9H,5,7H2,1-3H3,(H,15,16).
What are the key properties of 3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid?
3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid is sourced from PubChem (CID 117042160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).