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

C12H27N3O2 — CID 175942176

IUPAC2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate
SMILESCCN(CC)CCOC(=O)[C@@H](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/t11-/m0/s1
InChIKeySRNZGYBEOHZSNJ-NSHDSACASA-N
MW245.37 g/mol
LogP0.33
Rot. Bonds10

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

2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate (PubChem CID 175942176) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate
PubChem CID175942176
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate
SMILESCCN(CC)CCOC(=O)[C@@H](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/t11-/m0/s1
InChIKeySRNZGYBEOHZSNJ-NSHDSACASA-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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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate?
The IUPAC name of 2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate (CID 175942176) is 2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for 2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for 2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate is CCN(CC)CCOC(=O)[C@@H](N)CCCCN.
What is the InChIKey of 2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate?
The InChIKey is SRNZGYBEOHZSNJ-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of 2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate?
2-(diethylamino)ethyl (2S)-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 (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 175942176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).