ethyl (2R)-2-(4-aminophenyl)hexanoate

C14H21NO2 — CID 124565457

IUPACethyl (2R)-2-(4-aminophenyl)hexanoate
SMILESCCCC[C@@H](C(=O)OCC)c1ccc(N)cc1
InChIInChI=1S/C14H21NO2/c1-3-5-6-13(14(16)17-4-2)11-7-9-12(15)10-8-11/h7-10,13H,3-6,15H2,1-2H3/t13-/m1/s1
InChIKeyZDBLTIFQPQDKQX-CYBMUJFWSA-N
MW235.33 g/mol
LogP3.11
Rot. Bonds6

About ethyl (2R)-2-(4-aminophenyl)hexanoate

ethyl (2R)-2-(4-aminophenyl)hexanoate (PubChem CID 124565457) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl (2R)-2-(4-aminophenyl)hexanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-aminophenyl)hexanoate
PubChem CID124565457
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl (2R)-2-(4-aminophenyl)hexanoate
SMILESCCCC[C@@H](C(=O)OCC)c1ccc(N)cc1
InChIInChI=1S/C14H21NO2/c1-3-5-6-13(14(16)17-4-2)11-7-9-12(15)10-8-11/h7-10,13H,3-6,15H2,1-2H3/t13-/m1/s1
InChIKeyZDBLTIFQPQDKQX-CYBMUJFWSA-N
XLogP3.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate
CID 97296459
heptyl 2-phenylhexanoate
CID 67351180
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 6-iodo-2-phenylheptanoate
CID 14968956
ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate
CID 67397907
2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide
CID 18459559
ethyl 2-(3,4-dimethylphenyl)pentanoate
CID 83043344
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
butyl 2-phenyltetradecanoate
CID 70564720
ethyl 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-aminophenyl)hexanoate?
The IUPAC name of ethyl (2R)-2-(4-aminophenyl)hexanoate (CID 124565457) is ethyl (2R)-2-(4-aminophenyl)hexanoate.
What is the SMILES notation for ethyl (2R)-2-(4-aminophenyl)hexanoate?
The canonical SMILES for ethyl (2R)-2-(4-aminophenyl)hexanoate is CCCC[C@@H](C(=O)OCC)c1ccc(N)cc1.
What is the InChIKey of ethyl (2R)-2-(4-aminophenyl)hexanoate?
The InChIKey is ZDBLTIFQPQDKQX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-5-6-13(14(16)17-4-2)11-7-9-12(15)10-8-11/h7-10,13H,3-6,15H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-aminophenyl)hexanoate?
ethyl (2R)-2-(4-aminophenyl)hexanoate has a molecular weight of 235.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-aminophenyl)hexanoate is sourced from PubChem (CID 124565457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).