2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid

C13H17NO4 — CID 115249755

IUPAC2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
SMILESCCC(CNc1cc2c(cc1C)OCO2)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-9(13(15)16)6-14-10-5-12-11(4-8(10)2)17-7-18-12/h4-5,9,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyXUXIRPARJOASTC-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.25
Rot. Bonds5

About 2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid

2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid (PubChem CID 115249755) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
PubChem CID115249755
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
SMILESCCC(CNc1cc2c(cc1C)OCO2)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-9(13(15)16)6-14-10-5-12-11(4-8(10)2)17-7-18-12/h4-5,9,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyXUXIRPARJOASTC-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 52
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-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid
CID 115122591
2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid
CID 116930667
2-(methylaminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115188767
2-(aminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115186861
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
2-ethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110778000
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154
2-(dimethylamino)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 75519038
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
2-[(2,3,5,6-tetramethylanilino)methyl]butanoic acid
CID 115249694
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid (CID 115249755) is 2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid is CCC(CNc1cc2c(cc1C)OCO2)C(=O)O.
What is the InChIKey of 2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid?
The InChIKey is XUXIRPARJOASTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-9(13(15)16)6-14-10-5-12-11(4-8(10)2)17-7-18-12/h4-5,9,14H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid?
2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 115249755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).