3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid

C11H12ClNO4 — CID 43143716

IUPAC3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C11H12ClNO4/c12-8-3-7(5-13-2-1-10(14)15)4-9-11(8)17-6-16-9/h3-4,13H,1-2,5-6H2,(H,14,15)
InChIKeyAAEBBKIKJRRKDS-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.63
Rot. Bonds5

About 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid

3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid (PubChem CID 43143716) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
PubChem CID43143716
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C11H12ClNO4/c12-8-3-7(5-13-2-1-10(14)15)4-9-11(8)17-6-16-9/h3-4,13H,1-2,5-6H2,(H,14,15)
InChIKeyAAEBBKIKJRRKDS-UHFFFAOYSA-N
XLogP1.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.63
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

6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid
CID 65290176
N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
CID 61021965
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
CID 106309295
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide
CID 106275702
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217196
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
CID 43217103
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-N-ethylpropanamide
CID 115609872
4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-cyclopentyloxyethanamine
CID 63825313

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid (CID 43143716) is 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid is O=C(O)CCNCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid?
The InChIKey is AAEBBKIKJRRKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-8-3-7(5-13-2-1-10(14)15)4-9-11(8)17-6-16-9/h3-4,13H,1-2,5-6H2,(H,14,15).
What are the key properties of 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid?
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid has a molecular weight of 257.67 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 43143716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).