ethyl 6-amino-6-(4-propylphenyl)hexanoate

C17H27NO2 — CID 60862663

IUPACethyl 6-amino-6-(4-propylphenyl)hexanoate
SMILESCCCc1ccc(C(N)CCCCC(=O)OCC)cc1
InChIInChI=1S/C17H27NO2/c1-3-7-14-10-12-15(13-11-14)16(18)8-5-6-9-17(19)20-4-2/h10-13,16H,3-9,18H2,1-2H3
InChIKeyJJGPRFPAVPOYLM-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.76
Rot. Bonds9

About ethyl 6-amino-6-(4-propylphenyl)hexanoate

ethyl 6-amino-6-(4-propylphenyl)hexanoate (PubChem CID 60862663) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethyl 6-amino-6-(4-propylphenyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-6-(4-propylphenyl)hexanoate
PubChem CID60862663
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethyl 6-amino-6-(4-propylphenyl)hexanoate
SMILESCCCc1ccc(C(N)CCCCC(=O)OCC)cc1
InChIInChI=1S/C17H27NO2/c1-3-7-14-10-12-15(13-11-14)16(18)8-5-6-9-17(19)20-4-2/h10-13,16H,3-9,18H2,1-2H3
InChIKeyJJGPRFPAVPOYLM-UHFFFAOYSA-N
XLogP3.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
CID 60860322
ethyl 5-(4-acetamidophenyl)-5-aminopentanoate
CID 82367101
ethyl 5-amino-3,3-dimethyl-5-(4-propylphenyl)pentanoate
CID 62935026
ethyl 6-amino-6-(2,3-dihydro-1H-inden-5-yl)hexanoate
CID 60860338
ethyl 2-amino-2-(4-propylphenyl)acetate
CID 116947143
ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 60861991
ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
CID 60862670
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
ethyl 6-amino-6-thiophen-2-ylhexanoate
CID 60862649
ethyl 4-(1-aminohexyl)benzoate
CID 57209566

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-6-(4-propylphenyl)hexanoate?
The IUPAC name of ethyl 6-amino-6-(4-propylphenyl)hexanoate (CID 60862663) is ethyl 6-amino-6-(4-propylphenyl)hexanoate.
What is the SMILES notation for ethyl 6-amino-6-(4-propylphenyl)hexanoate?
The canonical SMILES for ethyl 6-amino-6-(4-propylphenyl)hexanoate is CCCc1ccc(C(N)CCCCC(=O)OCC)cc1.
What is the InChIKey of ethyl 6-amino-6-(4-propylphenyl)hexanoate?
The InChIKey is JJGPRFPAVPOYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-7-14-10-12-15(13-11-14)16(18)8-5-6-9-17(19)20-4-2/h10-13,16H,3-9,18H2,1-2H3.
What are the key properties of ethyl 6-amino-6-(4-propylphenyl)hexanoate?
ethyl 6-amino-6-(4-propylphenyl)hexanoate has a molecular weight of 277.41 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-6-(4-propylphenyl)hexanoate is sourced from PubChem (CID 60862663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).