[2-(2-aminoethylamino)ethylamino] 2-octyldecanoate

C22H47N3O2 — CID 174853897

IUPAC[2-(2-aminoethylamino)ethylamino] 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)ONCCNCCN
InChIInChI=1S/C22H47N3O2/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)22(26)27-25-20-19-24-18-17-23/h21,24-25H,3-20,23H2,1-2H3
InChIKeyVRTQMLOSFZHIOA-UHFFFAOYSA-N
MW385.64 g/mol
LogP4.70
Rot. Bonds21

About [2-(2-aminoethylamino)ethylamino] 2-octyldecanoate

[2-(2-aminoethylamino)ethylamino] 2-octyldecanoate (PubChem CID 174853897) has the molecular formula C22H47N3O2 and a molecular weight of 385.64 g/mol. Its IUPAC name is [2-(2-aminoethylamino)ethylamino] 2-octyldecanoate.

Molecular Properties

Compound Name[2-(2-aminoethylamino)ethylamino] 2-octyldecanoate
PubChem CID174853897
Molecular FormulaC22H47N3O2
Molecular Weight385.64 g/mol
Exact Mass385.37
IUPAC Name[2-(2-aminoethylamino)ethylamino] 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)ONCCNCCN
InChIInChI=1S/C22H47N3O2/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)22(26)27-25-20-19-24-18-17-23/h21,24-25H,3-20,23H2,1-2H3
InChIKeyVRTQMLOSFZHIOA-UHFFFAOYSA-N
XLogP4.70
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-aminoethylamino) 2-ethylhexanoate
CID 87853301
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422
methyl 2-undecyltridecanoate
CID 176610383
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
methyl 2-propyltetradecanoate
CID 174361538
2-[2-(2-pentyloctoxy)ethylamino]ethyl 2-pentyloctanoate
CID 176950454
1-[2-(2-aminoethylamino)ethylamino]tetradecan-2-ol
CID 20527041
6-aminohexyl 2-hexyloctanoate
CID 176644793
4-aminobutyl 2-hexyldecanoate
CID 171487520
(2-aminoethylamino) octadecanoate
CID 87496709
6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 164552041

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethylamino)ethylamino] 2-octyldecanoate?
The IUPAC name of [2-(2-aminoethylamino)ethylamino] 2-octyldecanoate (CID 174853897) is [2-(2-aminoethylamino)ethylamino] 2-octyldecanoate.
What is the SMILES notation for [2-(2-aminoethylamino)ethylamino] 2-octyldecanoate?
The canonical SMILES for [2-(2-aminoethylamino)ethylamino] 2-octyldecanoate is CCCCCCCCC(CCCCCCCC)C(=O)ONCCNCCN.
What is the InChIKey of [2-(2-aminoethylamino)ethylamino] 2-octyldecanoate?
The InChIKey is VRTQMLOSFZHIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N3O2/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)22(26)27-25-20-19-24-18-17-23/h21,24-25H,3-20,23H2,1-2H3.
What are the key properties of [2-(2-aminoethylamino)ethylamino] 2-octyldecanoate?
[2-(2-aminoethylamino)ethylamino] 2-octyldecanoate has a molecular weight of 385.64 g/mol, XLogP of 4.70, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethylamino)ethylamino] 2-octyldecanoate is sourced from PubChem (CID 174853897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).