6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid

C16H24ClNO3 — CID 65289047

IUPAC6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NCCOc1ccccc1Cl
InChIInChI=1S/C16H24ClNO3/c1-12(16(19)20)6-5-7-13(2)18-10-11-21-15-9-4-3-8-14(15)17/h3-4,8-9,12-13,18H,5-7,10-11H2,1-2H3,(H,19,20)
InChIKeyASAZUPKNMYGSHA-UHFFFAOYSA-N
MW313.82 g/mol
LogP3.59
Rot. Bonds10

About 6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid

6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid (PubChem CID 65289047) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is 6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid
PubChem CID65289047
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Name6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NCCOc1ccccc1Cl
InChIInChI=1S/C16H24ClNO3/c1-12(16(19)20)6-5-7-13(2)18-10-11-21-15-9-4-3-8-14(15)17/h3-4,8-9,12-13,18H,5-7,10-11H2,1-2H3,(H,19,20)
InChIKeyASAZUPKNMYGSHA-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

2-[3-(2-chlorophenoxy)propyl]propanedioic acid
CID 174289413
3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676014
N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine
CID 116690499
N-(3-aminobutyl)-4-(2-chlorophenoxy)butanamide
CID 119499643
2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid
CID 119223409
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
(2S)-3-(2-chlorophenoxy)-2-(methylamino)propanoic acid
CID 142490833
2-methyl-6-(4-methylpentylamino)heptanoic acid
CID 83157356
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996
2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid
CID 43469356
4-(2-chlorophenoxy)-N-[(2S)-1-methoxypropan-2-yl]butanamide
CID 94821455
4-(2-chlorophenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120654441

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid?
The IUPAC name of 6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid (CID 65289047) is 6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid?
The canonical SMILES for 6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)NCCOc1ccccc1Cl.
What is the InChIKey of 6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid?
The InChIKey is ASAZUPKNMYGSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-12(16(19)20)6-5-7-13(2)18-10-11-21-15-9-4-3-8-14(15)17/h3-4,8-9,12-13,18H,5-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid?
6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic 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]-2-methylheptanoic acid is sourced from PubChem (CID 65289047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).