6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid

C15H20ClNO4 — CID 65290176

IUPAC6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1cc(Cl)c2c(c1)OCO2)CCC(=O)O
InChIInChI=1S/C15H20ClNO4/c1-10(2-3-14(18)19)4-5-17-8-11-6-12(16)15-13(7-11)20-9-21-15/h6-7,10,17H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyQJSYRMMPOJELKU-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.05
Rot. Bonds8

About 6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid

6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid (PubChem CID 65290176) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid
PubChem CID65290176
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1cc(Cl)c2c(c1)OCO2)CCC(=O)O
InChIInChI=1S/C15H20ClNO4/c1-10(2-3-14(18)19)4-5-17-8-11-6-12(16)15-13(7-11)20-9-21-15/h6-7,10,17H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyQJSYRMMPOJELKU-UHFFFAOYSA-N
XLogP3.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.05
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

3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
CID 61021965
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
CID 43217103
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
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
6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
CID 65289912
2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
CID 106309295
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515128
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
CID 104875465
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077

Frequently Asked Questions

What is the IUPAC name of 6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid (CID 65290176) is 6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid is CC(CCNCc1cc(Cl)c2c(c1)OCO2)CCC(=O)O.
What is the InChIKey of 6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid?
The InChIKey is QJSYRMMPOJELKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-10(2-3-14(18)19)4-5-17-8-11-6-12(16)15-13(7-11)20-9-21-15/h6-7,10,17H,2-5,8-9H2,1H3,(H,18,19).
What are the key properties of 6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid?
6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid has a molecular weight of 313.78 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid is sourced from PubChem (CID 65290176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).