ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate

C17H27NO2 — CID 106487514

IUPACethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate
SMILESCCOC(=O)C(CC)(CN)CCCCc1ccccc1
InChIInChI=1S/C17H27NO2/c1-3-17(14-18,16(19)20-4-2)13-9-8-12-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14,18H2,1-2H3
InChIKeyMCSIRPOUCKETIW-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.32
Rot. Bonds9

About ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate

ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate (PubChem CID 106487514) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate
PubChem CID106487514
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate
SMILESCCOC(=O)C(CC)(CN)CCCCc1ccccc1
InChIInChI=1S/C17H27NO2/c1-3-17(14-18,16(19)20-4-2)13-9-8-12-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14,18H2,1-2H3
InChIKeyMCSIRPOUCKETIW-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate
CID 134953429
ethyl 6-phenylhexyl carbonate
CID 67250774
ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate
CID 10563763
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
ethoxycarbonyl 5-phenylpentanoate
CID 174404488
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethyl 2-methyl-5-phenyl-2-pyridin-3-ylpentanoate
CID 175234972
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate (CID 106487514) is ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate is CCOC(=O)C(CC)(CN)CCCCc1ccccc1.
What is the InChIKey of ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate?
The InChIKey is MCSIRPOUCKETIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-17(14-18,16(19)20-4-2)13-9-8-12-15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-14,18H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate?
ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate has a molecular weight of 277.41 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate is sourced from PubChem (CID 106487514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).