2-(hexadecylamino)ethyl propanoate

C21H43NO2 — CID 174467730

IUPAC2-(hexadecylamino)ethyl propanoate
SMILESCCCCCCCCCCCCCCCCNCCOC(=O)CC
InChIInChI=1S/C21H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24-21(23)4-2/h22H,3-20H2,1-2H3
InChIKeyNRTAJQNHNGBCEJ-UHFFFAOYSA-N
MW341.58 g/mol
LogP6.01
Rot. Bonds19

About 2-(hexadecylamino)ethyl propanoate

2-(hexadecylamino)ethyl propanoate (PubChem CID 174467730) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is 2-(hexadecylamino)ethyl propanoate.

Molecular Properties

Compound Name2-(hexadecylamino)ethyl propanoate
PubChem CID174467730
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name2-(hexadecylamino)ethyl propanoate
SMILESCCCCCCCCCCCCCCCCNCCOC(=O)CC
InChIInChI=1S/C21H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24-21(23)4-2/h22H,3-20H2,1-2H3
InChIKeyNRTAJQNHNGBCEJ-UHFFFAOYSA-N
XLogP6.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 56.01
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

3-(butylamino)propyl propanoate
CID 82532356
2-(2-nonanoyloxyethylamino)ethyl nonanoate
CID 101278322
(pentylamino)methyl propanoate
CID 141341777
nonyl 4-(nonylamino)butanoate
CID 142432007
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
CID 169290665
2-(octadec-9-enylamino)ethyl 2-aminoacetate
CID 90761148
2-(2-acetyloxyethylamino)ethyl propanoate
CID 89063428
butyl 2-(octylamino)acetate
CID 115567498
2-(tridecylamino)ethyl prop-2-enoate
CID 141468520
ethane;2-(heptylamino)ethyl N-butylcarbamate
CID 144831677
methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate
CID 173271894

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylamino)ethyl propanoate?
The IUPAC name of 2-(hexadecylamino)ethyl propanoate (CID 174467730) is 2-(hexadecylamino)ethyl propanoate.
What is the SMILES notation for 2-(hexadecylamino)ethyl propanoate?
The canonical SMILES for 2-(hexadecylamino)ethyl propanoate is CCCCCCCCCCCCCCCCNCCOC(=O)CC.
What is the InChIKey of 2-(hexadecylamino)ethyl propanoate?
The InChIKey is NRTAJQNHNGBCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24-21(23)4-2/h22H,3-20H2,1-2H3.
What are the key properties of 2-(hexadecylamino)ethyl propanoate?
2-(hexadecylamino)ethyl propanoate has a molecular weight of 341.58 g/mol, XLogP of 6.01, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylamino)ethyl propanoate is sourced from PubChem (CID 174467730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).