4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid

C12H26N2O3 — CID 81061462

IUPAC4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid
SMILESCCOCCN(C)CCC(NC(C)C)C(=O)O
InChIInChI=1S/C12H26N2O3/c1-5-17-9-8-14(4)7-6-11(12(15)16)13-10(2)3/h10-11,13H,5-9H2,1-4H3,(H,15,16)
InChIKeyKHUQTCLIKNKQHQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP0.80
Rot. Bonds10

About 4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid

4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid (PubChem CID 81061462) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid
PubChem CID81061462
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Name4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid
SMILESCCOCCN(C)CCC(NC(C)C)C(=O)O
InChIInChI=1S/C12H26N2O3/c1-5-17-9-8-14(4)7-6-11(12(15)16)13-10(2)3/h10-11,13H,5-9H2,1-4H3,(H,15,16)
InChIKeyKHUQTCLIKNKQHQ-UHFFFAOYSA-N
XLogP0.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl(propyl)amino]-2-(propan-2-ylamino)butanoic acid
CID 63028232
4-[methyl(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoic acid
CID 63028225
4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butan-1-ol
CID 81064401
2-(ethylamino)-4-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid
CID 81062128
3-[2-ethoxyethyl(methyl)amino]propanoic acid
CID 60988072
4-[methyl(4-methylpentan-2-yl)amino]-2-(propan-2-ylamino)butanoic acid
CID 63055545
4-[cyclopropyl(propyl)amino]-2-(propan-2-ylamino)butanoic acid
CID 63029791
3-[methyl(2-propan-2-yloxyethyl)amino]-2-(propan-2-ylamino)propanoic acid
CID 81061472
4-[2-methoxyethyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanoic acid
CID 63054663
4-[2-methoxyethyl(methyl)amino]-2-(methylamino)butanoic acid
CID 63055017
4-[methyl(2-propan-2-yloxyethyl)amino]-2-(propylamino)butanoic acid
CID 81074467
4-(2-butoxyethoxy)-2-(propan-2-ylamino)butanoic acid
CID 63041335

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid (CID 81061462) is 4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid is CCOCCN(C)CCC(NC(C)C)C(=O)O.
What is the InChIKey of 4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid?
The InChIKey is KHUQTCLIKNKQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3/c1-5-17-9-8-14(4)7-6-11(12(15)16)13-10(2)3/h10-11,13H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid?
4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid has a molecular weight of 246.35 g/mol, XLogP of 0.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxyethyl(methyl)amino]-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 81061462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).