3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid

C11H24N2O3 — CID 173173684

IUPAC3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid
SMILESC/C=C/C(=O)O.NCCCCNCCCO
InChIInChI=1S/C7H18N2O.C4H6O2/c8-4-1-2-5-9-6-3-7-10;1-2-3-4(5)6/h9-10H,1-8H2;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyJBDLBRFOXSZDFC-ZPYUXNTASA-N
MW232.32 g/mol
LogP0.34
Rot. Bonds8

About 3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid

3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid (PubChem CID 173173684) has the molecular formula C11H24N2O3 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid.

Molecular Properties

Compound Name3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid
PubChem CID173173684
Molecular FormulaC11H24N2O3
Molecular Weight232.32 g/mol
Exact Mass232.18
IUPAC Name3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid
SMILESC/C=C/C(=O)O.NCCCCNCCCO
InChIInChI=1S/C7H18N2O.C4H6O2/c8-4-1-2-5-9-6-3-7-10;1-2-3-4(5)6/h9-10H,1-8H2;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyJBDLBRFOXSZDFC-ZPYUXNTASA-N
XLogP0.34
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid?
The IUPAC name of 3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid (CID 173173684) is 3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid.
What is the SMILES notation for 3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid?
The canonical SMILES for 3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid is C/C=C/C(=O)O.NCCCCNCCCO.
What is the InChIKey of 3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid?
The InChIKey is JBDLBRFOXSZDFC-ZPYUXNTASA-N. The full InChI is InChI=1S/C7H18N2O.C4H6O2/c8-4-1-2-5-9-6-3-7-10;1-2-3-4(5)6/h9-10H,1-8H2;2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of 3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid?
3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid has a molecular weight of 232.32 g/mol, XLogP of 0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid is sourced from PubChem (CID 173173684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).