3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid

C12H25NO3 — CID 114494908

IUPAC3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid
SMILESCCN(CC(O)(CC)CC)C(C)CC(=O)O
InChIInChI=1S/C12H25NO3/c1-5-12(16,6-2)9-13(7-3)10(4)8-11(14)15/h10,16H,5-9H2,1-4H3,(H,14,15)
InChIKeyIBGDSMVBWWJGIB-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.72
Rot. Bonds8

About 3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid

3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid (PubChem CID 114494908) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid
PubChem CID114494908
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid
SMILESCCN(CC(O)(CC)CC)C(C)CC(=O)O
InChIInChI=1S/C12H25NO3/c1-5-12(16,6-2)9-13(7-3)10(4)8-11(14)15/h10,16H,5-9H2,1-4H3,(H,14,15)
InChIKeyIBGDSMVBWWJGIB-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]butanoic acid
CID 61449220
3-[ethyl(propan-2-yl)amino]butanoic acid
CID 43537443
3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid
CID 62826565
3-[cyclopentylmethyl(ethyl)amino]butanoic acid
CID 62825666
3-[2,3-dichloroprop-2-enyl(ethyl)amino]butanoic acid
CID 79173679
3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid
CID 62825847
3-[but-3-en-2-yl(ethyl)amino]butanoic acid
CID 62828162
3-[ethyl-[3-(ethylamino)-3-oxopropyl]amino]butanoic acid
CID 62827272
3-[ethyl(4-methoxybutyl)amino]butanoic acid
CID 104648446
3-[ethyl-[4-(methylamino)-4-oxobutyl]amino]butanoic acid
CID 63892314
3-(dioctylamino)butanoic acid
CID 101313450
3-[di(icosyl)amino]butanoic acid
CID 101313989

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid (CID 114494908) is 3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid is CCN(CC(O)(CC)CC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid?
The InChIKey is IBGDSMVBWWJGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-5-12(16,6-2)9-13(7-3)10(4)8-11(14)15/h10,16H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid?
3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid has a molecular weight of 231.34 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid is sourced from PubChem (CID 114494908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).