2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid

C12H23NO3 — CID 78948214

IUPAC2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid
SMILESCCC(CC)(NCC1CCOCC1)C(=O)O
InChIInChI=1S/C12H23NO3/c1-3-12(4-2,11(14)15)13-9-10-5-7-16-8-6-10/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyPAERTLHOXHUTOB-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.65
Rot. Bonds6

About 2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid

2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid (PubChem CID 78948214) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid
PubChem CID78948214
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid
SMILESCCC(CC)(NCC1CCOCC1)C(=O)O
InChIInChI=1S/C12H23NO3/c1-3-12(4-2,11(14)15)13-9-10-5-7-16-8-6-10/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyPAERTLHOXHUTOB-UHFFFAOYSA-N
XLogP1.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(oxan-4-ylmethyl)pentan-3-amine
CID 115685650
2-methyl-2-(oxolan-3-ylmethylamino)butanoic acid
CID 78969295
2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid
CID 114991125
2-benzyl-2-(cyclopropylmethylamino)butanoic acid
CID 79008033
methyl 2-(cyclopropylmethylamino)-2-ethylbutanoate
CID 61001229
2-ethyl-2-(ethylamino)-5-[methyl(oxan-4-ylmethyl)amino]pentanoic acid
CID 106806277
2-ethyl-5-(oxan-4-yloxy)-2-(propylamino)pentanoic acid
CID 106806747
2-ethyl-2-(methylamino)-5-(oxan-4-yloxy)pentanoic acid
CID 106806746
1-chloro-2-methyl-N-(oxan-4-ylmethyl)butan-2-amine
CID 65025269
2-methyl-2-(oxan-4-ylmethylcarbamoylamino)propanoic acid
CID 62385844
3-chloro-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
CID 63712064
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid
CID 104768952

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid?
The IUPAC name of 2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid (CID 78948214) is 2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid is CCC(CC)(NCC1CCOCC1)C(=O)O.
What is the InChIKey of 2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid?
The InChIKey is PAERTLHOXHUTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-12(4-2,11(14)15)13-9-10-5-7-16-8-6-10/h10,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid?
2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(oxan-4-ylmethylamino)butanoic acid is sourced from PubChem (CID 78948214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).