8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride

C15H23Cl2NO3 — CID 67314028

IUPAC8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride
SMILESCC(CCCCCCOc1ccc(Cl)cc1N)C(=O)O.Cl
InChIInChI=1S/C15H22ClNO3.ClH/c1-11(15(18)19)6-4-2-3-5-9-20-14-8-7-12(16)10-13(14)17;/h7-8,10-11H,2-6,9,17H2,1H3,(H,18,19);1H
InChIKeyXHXUPEGYTCXREJ-UHFFFAOYSA-N
MW336.26 g/mol
LogP4.39
Rot. Bonds9

About 8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride

8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride (PubChem CID 67314028) has the molecular formula C15H23Cl2NO3 and a molecular weight of 336.26 g/mol. Its IUPAC name is 8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride.

Molecular Properties

Compound Name8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride
PubChem CID67314028
Molecular FormulaC15H23Cl2NO3
Molecular Weight336.26 g/mol
Exact Mass335.11
IUPAC Name8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride
SMILESCC(CCCCCCOc1ccc(Cl)cc1N)C(=O)O.Cl
InChIInChI=1S/C15H22ClNO3.ClH/c1-11(15(18)19)6-4-2-3-5-9-20-14-8-7-12(16)10-13(14)17;/h7-8,10-11H,2-6,9,17H2,1H3,(H,18,19);1H
InChIKeyXHXUPEGYTCXREJ-UHFFFAOYSA-N
XLogP4.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-decoxyaniline
CID 55187694
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
3-(2-amino-4-chlorophenoxy)propylcarbamic acid
CID 18449141
5-chloro-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721632
5-chloro-2-(2-methylsulfonylethoxy)aniline
CID 56828923
2-(2-amino-4-chlorophenoxy)-N-(3-methylbutyl)acetamide
CID 54957202
4-(2-amino-4-chlorophenoxy)-2-methylbutan-2-ol
CID 79360783
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
8-(4-hydroxyphenoxy)-2-methyloctanoic acid
CID 10220978
5-chloro-2-[2-(2-propan-2-ylphenoxy)ethoxy]aniline
CID 39438987
2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate
CID 67858556
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859

Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride?
The IUPAC name of 8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride (CID 67314028) is 8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride.
What is the SMILES notation for 8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride?
The canonical SMILES for 8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride is CC(CCCCCCOc1ccc(Cl)cc1N)C(=O)O.Cl.
What is the InChIKey of 8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride?
The InChIKey is XHXUPEGYTCXREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3.ClH/c1-11(15(18)19)6-4-2-3-5-9-20-14-8-7-12(16)10-13(14)17;/h7-8,10-11H,2-6,9,17H2,1H3,(H,18,19);1H.
What are the key properties of 8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride?
8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride has a molecular weight of 336.26 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride is sourced from PubChem (CID 67314028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).