4-(2,2,4-trimethylpentylamino)butanoic acid

C12H25NO2 — CID 115218817

IUPAC4-(2,2,4-trimethylpentylamino)butanoic acid
SMILESCC(C)CC(C)(C)CNCCCC(=O)O
InChIInChI=1S/C12H25NO2/c1-10(2)8-12(3,4)9-13-7-5-6-11(14)15/h10,13H,5-9H2,1-4H3,(H,14,15)
InChIKeyHNBBYGHDKJZYOV-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.51
Rot. Bonds8

About 4-(2,2,4-trimethylpentylamino)butanoic acid

4-(2,2,4-trimethylpentylamino)butanoic acid (PubChem CID 115218817) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 4-(2,2,4-trimethylpentylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,2,4-trimethylpentylamino)butanoic acid
PubChem CID115218817
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name4-(2,2,4-trimethylpentylamino)butanoic acid
SMILESCC(C)CC(C)(C)CNCCCC(=O)O
InChIInChI=1S/C12H25NO2/c1-10(2)8-12(3,4)9-13-7-5-6-11(14)15/h10,13H,5-9H2,1-4H3,(H,14,15)
InChIKeyHNBBYGHDKJZYOV-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-hydroxy-2,2-dimethylpropyl)amino]hexanoic acid
CID 115359916
4-(2-methylpropylamino)butanoic acid
CID 18071581
4-(3-carboxypropylamino)butanoic acid
CID 4072500
7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
CID 172838661
4-[(2-ethyl-2-hydroxybutyl)amino]butanoic acid
CID 65111208
4-[2-[11-[2-(3-carboxypropylamino)ethylamino]undecylamino]ethylamino]butanoic acid
CID 87391029
15-(3-carboxypropylamino)pentadecanoic acid
CID 87379366
6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid
CID 106247319
4-hydroxy-4,6-dimethylheptanoic acid
CID 66324059
3-(12-methyltridecylamino)propanoic acid
CID 168911693
2-[(2-hydroxy-2,4-dimethylpentyl)amino]acetic acid
CID 66178823
4-hydroxy-N-(2,2,4-trimethylpentyl)butanamide
CID 115163175

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,4-trimethylpentylamino)butanoic acid?
The IUPAC name of 4-(2,2,4-trimethylpentylamino)butanoic acid (CID 115218817) is 4-(2,2,4-trimethylpentylamino)butanoic acid.
What is the SMILES notation for 4-(2,2,4-trimethylpentylamino)butanoic acid?
The canonical SMILES for 4-(2,2,4-trimethylpentylamino)butanoic acid is CC(C)CC(C)(C)CNCCCC(=O)O.
What is the InChIKey of 4-(2,2,4-trimethylpentylamino)butanoic acid?
The InChIKey is HNBBYGHDKJZYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-10(2)8-12(3,4)9-13-7-5-6-11(14)15/h10,13H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 4-(2,2,4-trimethylpentylamino)butanoic acid?
4-(2,2,4-trimethylpentylamino)butanoic acid has a molecular weight of 215.34 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,4-trimethylpentylamino)butanoic acid is sourced from PubChem (CID 115218817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).