3-[4-aminobutyl(methyl)amino]propanoic acid

C8H18N2O2 — CID 84751064

IUPAC3-[4-aminobutyl(methyl)amino]propanoic acid
SMILESCN(CCCCN)CCC(=O)O
InChIInChI=1S/C8H18N2O2/c1-10(6-3-2-5-9)7-4-8(11)12/h2-7,9H2,1H3,(H,11,12)
InChIKeyKDUUFCQZUQAHSL-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.13
Rot. Bonds7

About 3-[4-aminobutyl(methyl)amino]propanoic acid

3-[4-aminobutyl(methyl)amino]propanoic acid (PubChem CID 84751064) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-[4-aminobutyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-aminobutyl(methyl)amino]propanoic acid
PubChem CID84751064
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name3-[4-aminobutyl(methyl)amino]propanoic acid
SMILESCN(CCCCN)CCC(=O)O
InChIInChI=1S/C8H18N2O2/c1-10(6-3-2-5-9)7-4-8(11)12/h2-7,9H2,1H3,(H,11,12)
InChIKeyKDUUFCQZUQAHSL-UHFFFAOYSA-N
XLogP0.13
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.13
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-aminobutyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[4-aminobutyl(methyl)amino]propanoic acid (CID 84751064) is 3-[4-aminobutyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-aminobutyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[4-aminobutyl(methyl)amino]propanoic acid is CN(CCCCN)CCC(=O)O.
What is the InChIKey of 3-[4-aminobutyl(methyl)amino]propanoic acid?
The InChIKey is KDUUFCQZUQAHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-10(6-3-2-5-9)7-4-8(11)12/h2-7,9H2,1H3,(H,11,12).
What are the key properties of 3-[4-aminobutyl(methyl)amino]propanoic acid?
3-[4-aminobutyl(methyl)amino]propanoic acid has a molecular weight of 174.24 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-aminobutyl(methyl)amino]propanoic acid is sourced from PubChem (CID 84751064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).