6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid

C16H24ClNO3 — CID 65287494

IUPAC6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCCOc1ccccc1Cl)CCC(=O)O
InChIInChI=1S/C16H24ClNO3/c1-16(2,8-7-15(19)20)9-10-18-11-12-21-14-6-4-3-5-13(14)17/h3-6,18H,7-12H2,1-2H3,(H,19,20)
InChIKeyZPYKSZLCLDOFPH-UHFFFAOYSA-N
MW313.82 g/mol
LogP3.59
Rot. Bonds10

About 6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid

6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid (PubChem CID 65287494) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is 6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid
PubChem CID65287494
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Name6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCCOc1ccccc1Cl)CCC(=O)O
InChIInChI=1S/C16H24ClNO3/c1-16(2,8-7-15(19)20)9-10-18-11-12-21-14-6-4-3-5-13(14)17/h3-6,18H,7-12H2,1-2H3,(H,19,20)
InChIKeyZPYKSZLCLDOFPH-UHFFFAOYSA-N
XLogP3.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287822
2-[2-(2,3-dichlorophenoxy)ethylamino]acetic acid
CID 94694082
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
N'-[2-(2-chlorophenoxy)ethyl]ethane-1,2-diamine
CID 69274969
N-[2-(2-chlorophenoxy)ethyl]aniline
CID 19079516
3-(2-chlorophenoxy)-N-propylpropan-1-amine
CID 29015603
3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid
CID 60826050
4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002321
N-[2-(2-chlorophenoxy)ethyl]-2-propan-2-yloxyaniline
CID 54802475
2-[3-(2-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817927
3-(2-chlorophenoxy)-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 108789472
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid (CID 65287494) is 6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid is CC(C)(CCNCCOc1ccccc1Cl)CCC(=O)O.
What is the InChIKey of 6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid?
The InChIKey is ZPYKSZLCLDOFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-16(2,8-7-15(19)20)9-10-18-11-12-21-14-6-4-3-5-13(14)17/h3-6,18H,7-12H2,1-2H3,(H,19,20).
What are the key properties of 6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid?
6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid has a molecular weight of 313.82 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65287494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).