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

C13H17NO4 — CID 115218455

IUPAC4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
SMILESCc1cc2c(cc1NCCCC(=O)O)OCCO2
InChIInChI=1S/C13H17NO4/c1-9-7-11-12(18-6-5-17-11)8-10(9)14-4-2-3-13(15)16/h7-8,14H,2-6H2,1H3,(H,15,16)
InChIKeyOQVQERANQXVXPT-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.04
Rot. Bonds5

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

4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid (PubChem CID 115218455) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
PubChem CID115218455
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
SMILESCc1cc2c(cc1NCCCC(=O)O)OCCO2
InChIInChI=1S/C13H17NO4/c1-9-7-11-12(18-6-5-17-11)8-10(9)14-4-2-3-13(15)16/h7-8,14H,2-6H2,1H3,(H,15,16)
InChIKeyOQVQERANQXVXPT-UHFFFAOYSA-N
XLogP2.04
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
CID 115217387
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115127775
4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid
CID 115122591
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
CID 82496946
3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
CID 115224661
2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
CID 115136774
3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
CID 112519656
2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
[1-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]cyclopropyl]methanol
CID 115243248
3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
CID 122089234

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid?
The IUPAC name of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid (CID 115218455) is 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid?
The canonical SMILES for 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid is Cc1cc2c(cc1NCCCC(=O)O)OCCO2.
What is the InChIKey of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid?
The InChIKey is OQVQERANQXVXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-7-11-12(18-6-5-17-11)8-10(9)14-4-2-3-13(15)16/h7-8,14H,2-6H2,1H3,(H,15,16).
What are the key properties of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid?
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid is sourced from PubChem (CID 115218455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).