5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid

C14H19NO4 — CID 115219066

IUPAC5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
SMILESCc1cc2c(cc1CNCCCCC(=O)O)OCO2
InChIInChI=1S/C14H19NO4/c1-10-6-12-13(19-9-18-12)7-11(10)8-15-5-3-2-4-14(16)17/h6-7,15H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyIDBNGFVFZKORLC-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.07
Rot. Bonds7

About 5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid

5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid (PubChem CID 115219066) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
PubChem CID115219066
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
SMILESCc1cc2c(cc1CNCCCCC(=O)O)OCO2
InChIInChI=1S/C14H19NO4/c1-10-6-12-13(19-9-18-12)7-11(10)8-15-5-3-2-4-14(16)17/h6-7,15H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyIDBNGFVFZKORLC-UHFFFAOYSA-N
XLogP2.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 115197882
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 115214886
3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
CID 112519656
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
CID 115171057
5-[(1,3-dimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 103263035
2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
CID 115203252
3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
CID 115122152
5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219065
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid?
The IUPAC name of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid (CID 115219066) is 5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid.
What is the SMILES notation for 5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid?
The canonical SMILES for 5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid is Cc1cc2c(cc1CNCCCCC(=O)O)OCO2.
What is the InChIKey of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid?
The InChIKey is IDBNGFVFZKORLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10-6-12-13(19-9-18-12)7-11(10)8-15-5-3-2-4-14(16)17/h6-7,15H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid?
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid is sourced from PubChem (CID 115219066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).