2-(diethylamino)ethyl 2,6-diaminohexanoate

C12H27N3O2 — CID 175459866

IUPAC2-(diethylamino)ethyl 2,6-diaminohexanoate
SMILESCCN(CC)CCOC(=O)C(N)CCCCN
InChIInChI=1S/C12H27N3O2/c1-3-15(4-2)9-10-17-12(16)11(14)7-5-6-8-13/h11H,3-10,13-14H2,1-2H3
InChIKeySRNZGYBEOHZSNJ-UHFFFAOYSA-N
MW245.37 g/mol
LogP0.33
Rot. Bonds10

About 2-(diethylamino)ethyl 2,6-diaminohexanoate

2-(diethylamino)ethyl 2,6-diaminohexanoate (PubChem CID 175459866) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2,6-diaminohexanoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2,6-diaminohexanoate
PubChem CID175459866
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name2-(diethylamino)ethyl 2,6-diaminohexanoate
SMILESCCN(CC)CCOC(=O)C(N)CCCCN
InChIInChI=1S/C12H27N3O2/c1-3-15(4-2)9-10-17-12(16)11(14)7-5-6-8-13/h11H,3-10,13-14H2,1-2H3
InChIKeySRNZGYBEOHZSNJ-UHFFFAOYSA-N
XLogP0.33
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate
CID 175942176
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
2-(diethylamino)ethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 175942177
3-methylbutyl 2,6-diaminohexanoate
CID 142497422
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
2-(diethylamino)ethyl (2S)-2-amino-5-[[amino-(diacetylamino)methylidene]amino]pentanoate
CID 131734632

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2,6-diaminohexanoate?
The IUPAC name of 2-(diethylamino)ethyl 2,6-diaminohexanoate (CID 175459866) is 2-(diethylamino)ethyl 2,6-diaminohexanoate.
What is the SMILES notation for 2-(diethylamino)ethyl 2,6-diaminohexanoate?
The canonical SMILES for 2-(diethylamino)ethyl 2,6-diaminohexanoate is CCN(CC)CCOC(=O)C(N)CCCCN.
What is the InChIKey of 2-(diethylamino)ethyl 2,6-diaminohexanoate?
The InChIKey is SRNZGYBEOHZSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2/c1-3-15(4-2)9-10-17-12(16)11(14)7-5-6-8-13/h11H,3-10,13-14H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 2,6-diaminohexanoate?
2-(diethylamino)ethyl 2,6-diaminohexanoate has a molecular weight of 245.37 g/mol, XLogP of 0.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2,6-diaminohexanoate is sourced from PubChem (CID 175459866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).