4-(2-methylpropylamino)butanoic acid

C8H17NO2 — CID 18071581

IUPAC4-(2-methylpropylamino)butanoic acid
SMILESCC(C)CNCCCC(=O)O
InChIInChI=1S/C8H17NO2/c1-7(2)6-9-5-3-4-8(10)11/h7,9H,3-6H2,1-2H3,(H,10,11)
InChIKeyJFILFBAJNGUBIZ-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.10
Rot. Bonds6

About 4-(2-methylpropylamino)butanoic acid

4-(2-methylpropylamino)butanoic acid (PubChem CID 18071581) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 4-(2-methylpropylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-methylpropylamino)butanoic acid
PubChem CID18071581
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name4-(2-methylpropylamino)butanoic acid
SMILESCC(C)CNCCCC(=O)O
InChIInChI=1S/C8H17NO2/c1-7(2)6-9-5-3-4-8(10)11/h7,9H,3-6H2,1-2H3,(H,10,11)
InChIKeyJFILFBAJNGUBIZ-UHFFFAOYSA-N
XLogP1.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.10
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

4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid
CID 63966932
4-(3-carboxypropylamino)butanoic acid
CID 4072500
4-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]butanoic acid
CID 82312764
7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
CID 172838661
4-(2,2,4-trimethylpentylamino)butanoic acid
CID 115218817
4-[(2-hydroxy-3-methoxypropyl)amino]butanoic acid
CID 63930297
4-[2-[11-[2-(3-carboxypropylamino)ethylamino]undecylamino]ethylamino]butanoic acid
CID 87391029
15-(3-carboxypropylamino)pentadecanoic acid
CID 87379366
4-[2-[2-[2-(propylamino)ethylamino]ethylamino]ethylamino]butanoic acid
CID 175848152
2-(2-methylpropylamino)ethylcarbamic acid
CID 90802590
4-[(2-amino-4-hydroxybutyl)amino]butanoic acid
CID 122688127
4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid
CID 168831569

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylamino)butanoic acid?
The IUPAC name of 4-(2-methylpropylamino)butanoic acid (CID 18071581) is 4-(2-methylpropylamino)butanoic acid.
What is the SMILES notation for 4-(2-methylpropylamino)butanoic acid?
The canonical SMILES for 4-(2-methylpropylamino)butanoic acid is CC(C)CNCCCC(=O)O.
What is the InChIKey of 4-(2-methylpropylamino)butanoic acid?
The InChIKey is JFILFBAJNGUBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-7(2)6-9-5-3-4-8(10)11/h7,9H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 4-(2-methylpropylamino)butanoic acid?
4-(2-methylpropylamino)butanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylamino)butanoic acid is sourced from PubChem (CID 18071581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).