4-butoxy-2-(ethylamino)-2-methylpentanoic acid

C12H25NO3 — CID 64706482

IUPAC4-butoxy-2-(ethylamino)-2-methylpentanoic acid
SMILESCCCCOC(C)CC(C)(NCC)C(=O)O
InChIInChI=1S/C12H25NO3/c1-5-7-8-16-10(3)9-12(4,11(14)15)13-6-2/h10,13H,5-9H2,1-4H3,(H,14,15)
InChIKeyPELQLJGVVFWFJC-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.03
Rot. Bonds9

About 4-butoxy-2-(ethylamino)-2-methylpentanoic acid

4-butoxy-2-(ethylamino)-2-methylpentanoic acid (PubChem CID 64706482) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-butoxy-2-(ethylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-butoxy-2-(ethylamino)-2-methylpentanoic acid
PubChem CID64706482
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name4-butoxy-2-(ethylamino)-2-methylpentanoic acid
SMILESCCCCOC(C)CC(C)(NCC)C(=O)O
InChIInChI=1S/C12H25NO3/c1-5-7-8-16-10(3)9-12(4,11(14)15)13-6-2/h10,13H,5-9H2,1-4H3,(H,14,15)
InChIKeyPELQLJGVVFWFJC-UHFFFAOYSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64706677
2-(ethylamino)-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentanoic acid
CID 112589153
2-(ethylamino)-2-methyl-4-(3,3,3-trifluoropropoxy)pentanoic acid
CID 82958128
2-methyl-2-(methylamino)-4-octoxypentanoic acid
CID 64709002
ethyl 2-(ethylamino)-2-methyl-4-pentoxypentanoate
CID 64719572
methyl 4-(2-butoxyethoxy)-2-(ethylamino)-2-methylpentanoate
CID 64706315
2-(ethylamino)-4-methoxy-2-methylpentanoic acid
CID 64709074
2-(ethylamino)-2-methyl-4-propoxypentanamide
CID 64708736
2-methyl-4-(2-propoxyethoxy)-2-(propylamino)pentanoic acid
CID 64720042
2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid
CID 82959471
2-(ethylamino)-2-methyl-4-(3-phenylpropoxy)pentanamide
CID 64720691
2-methyl-2-(methylamino)-4-(2-propoxyethoxy)pentanoic acid
CID 64720044

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-(ethylamino)-2-methylpentanoic acid?
The IUPAC name of 4-butoxy-2-(ethylamino)-2-methylpentanoic acid (CID 64706482) is 4-butoxy-2-(ethylamino)-2-methylpentanoic acid.
What is the SMILES notation for 4-butoxy-2-(ethylamino)-2-methylpentanoic acid?
The canonical SMILES for 4-butoxy-2-(ethylamino)-2-methylpentanoic acid is CCCCOC(C)CC(C)(NCC)C(=O)O.
What is the InChIKey of 4-butoxy-2-(ethylamino)-2-methylpentanoic acid?
The InChIKey is PELQLJGVVFWFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-5-7-8-16-10(3)9-12(4,11(14)15)13-6-2/h10,13H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 4-butoxy-2-(ethylamino)-2-methylpentanoic acid?
4-butoxy-2-(ethylamino)-2-methylpentanoic acid has a molecular weight of 231.34 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-(ethylamino)-2-methylpentanoic acid is sourced from PubChem (CID 64706482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).