ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate

C16H25NO4 — CID 60860322

IUPACethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO4/c1-4-21-16(18)8-6-5-7-13(17)12-9-10-14(19-2)15(11-12)20-3/h9-11,13H,4-8,17H2,1-3H3
InChIKeySXHHVOQBSZPLJL-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.83
Rot. Bonds9

About ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate

ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate (PubChem CID 60860322) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
PubChem CID60860322
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO4/c1-4-21-16(18)8-6-5-7-13(17)12-9-10-14(19-2)15(11-12)20-3/h9-11,13H,4-8,17H2,1-3H3
InChIKeySXHHVOQBSZPLJL-UHFFFAOYSA-N
XLogP2.83
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-5-(3-chloro-4-methoxyphenyl)pentanoate
CID 54927618
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate
CID 60860664
ethyl 6-amino-6-(4-propylphenyl)hexanoate
CID 60862663
6-amino-6-(3-fluoro-4-methoxyphenyl)hexanamide
CID 60860844
ethyl 6-amino-6-(2,3-dihydro-1H-inden-5-yl)hexanoate
CID 60860338
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 60861991
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate
CID 104658360

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate?
The IUPAC name of ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate (CID 60860322) is ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate.
What is the SMILES notation for ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate?
The canonical SMILES for ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate is CCOC(=O)CCCCC(N)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate?
The InChIKey is SXHHVOQBSZPLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-21-16(18)8-6-5-7-13(17)12-9-10-14(19-2)15(11-12)20-3/h9-11,13H,4-8,17H2,1-3H3.
What are the key properties of ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate?
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate has a molecular weight of 295.38 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate is sourced from PubChem (CID 60860322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).