6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid

C14H20ClNO4 — CID 43447011

IUPAC6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
SMILESCOc1cc(Cl)c(C(N)CCCCC(=O)O)cc1OC
InChIInChI=1S/C14H20ClNO4/c1-19-12-7-9(10(15)8-13(12)20-2)11(16)5-3-4-6-14(17)18/h7-8,11H,3-6,16H2,1-2H3,(H,17,18)
InChIKeyAENMTNSWOVEBRL-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.00
Rot. Bonds8

About 6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid

6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid (PubChem CID 43447011) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
PubChem CID43447011
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
SMILESCOc1cc(Cl)c(C(N)CCCCC(=O)O)cc1OC
InChIInChI=1S/C14H20ClNO4/c1-19-12-7-9(10(15)8-13(12)20-2)11(16)5-3-4-6-14(17)18/h7-8,11H,3-6,16H2,1-2H3,(H,17,18)
InChIKeyAENMTNSWOVEBRL-UHFFFAOYSA-N
XLogP3.00
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.00
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

4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
CID 117485873
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate
CID 60860837
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
1-(2,5-dichloro-4-methoxyphenyl)heptan-1-amine
CID 114752658
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
6-amino-6-(2-fluoro-4,5-dimethoxyphenyl)hexanamide
CID 62865517
5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid
CID 103394885
methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate
CID 105056901
4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117496402

Frequently Asked Questions

What is the IUPAC name of 6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid?
The IUPAC name of 6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid (CID 43447011) is 6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid.
What is the SMILES notation for 6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid?
The canonical SMILES for 6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid is COc1cc(Cl)c(C(N)CCCCC(=O)O)cc1OC.
What is the InChIKey of 6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid?
The InChIKey is AENMTNSWOVEBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-19-12-7-9(10(15)8-13(12)20-2)11(16)5-3-4-6-14(17)18/h7-8,11H,3-6,16H2,1-2H3,(H,17,18).
What are the key properties of 6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid?
6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid has a molecular weight of 301.77 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid is sourced from PubChem (CID 43447011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).