ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate

C17H27NO2 — CID 61023992

IUPACethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-4-20-17(19)8-6-5-7-16(18)15-11-9-14(10-12-15)13(2)3/h9-13,16H,4-8,18H2,1-3H3
InChIKeyIRNGEXASEISUBJ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.93
Rot. Bonds8

About ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate

ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate (PubChem CID 61023992) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
PubChem CID61023992
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-4-20-17(19)8-6-5-7-16(18)15-11-9-14(10-12-15)13(2)3/h9-13,16H,4-8,18H2,1-3H3
InChIKeyIRNGEXASEISUBJ-UHFFFAOYSA-N
XLogP3.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.93
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-chlorophenyl)hexanoate
CID 60860824
ethyl 6-amino-6-(4-propylphenyl)hexanoate
CID 60862663
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
CID 60860322
ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
CID 60862670
ethyl 5-(4-acetamidophenyl)-5-aminopentanoate
CID 82367101
ethyl 6-amino-6-(2,3-dihydro-1H-inden-5-yl)hexanoate
CID 60860338
ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 60861991
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
ethyl 5-amino-5-(3-chloro-4-methoxyphenyl)pentanoate
CID 54927618
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
ethyl 6-amino-6-thiophen-2-ylhexanoate
CID 60862649
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate?
The IUPAC name of ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate (CID 61023992) is ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate.
What is the SMILES notation for ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate?
The canonical SMILES for ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate is CCOC(=O)CCCCC(N)c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate?
The InChIKey is IRNGEXASEISUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-20-17(19)8-6-5-7-16(18)15-11-9-14(10-12-15)13(2)3/h9-13,16H,4-8,18H2,1-3H3.
What are the key properties of ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate?
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate has a molecular weight of 277.41 g/mol, XLogP of 3.93, 8 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-propan-2-ylphenyl)hexanoate is sourced from PubChem (CID 61023992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).