butane-1,4-diamine;propanoic acid;hydrofluoride

C7H19FN2O2 — CID 174574728

IUPACbutane-1,4-diamine;propanoic acid;hydrofluoride
SMILESCCC(=O)O.F.NCCCCN
InChIInChI=1S/C4H12N2.C3H6O2.FH/c5-3-1-2-4-6;1-2-3(4)5;/h1-6H2;2H2,1H3,(H,4,5);1H
InChIKeyNSWNVBAMOZMXGO-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.32
Rot. Bonds4

About butane-1,4-diamine;propanoic acid;hydrofluoride

butane-1,4-diamine;propanoic acid;hydrofluoride (PubChem CID 174574728) has the molecular formula C7H19FN2O2 and a molecular weight of 182.24 g/mol. Its IUPAC name is butane-1,4-diamine;propanoic acid;hydrofluoride.

Molecular Properties

Compound Namebutane-1,4-diamine;propanoic acid;hydrofluoride
PubChem CID174574728
Molecular FormulaC7H19FN2O2
Molecular Weight182.24 g/mol
Exact Mass182.14
IUPAC Namebutane-1,4-diamine;propanoic acid;hydrofluoride
SMILESCCC(=O)O.F.NCCCCN
InChIInChI=1S/C4H12N2.C3H6O2.FH/c5-3-1-2-4-6;1-2-3(4)5;/h1-6H2;2H2,1H3,(H,4,5);1H
InChIKeyNSWNVBAMOZMXGO-UHFFFAOYSA-N
XLogP0.32
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butane-1,4-diamine;propanoic acid;hydrofluoride with MolForge

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

Launch Full Analysis

Related Compounds

octan-1-amine;propanoic acid
CID 87949597
ethane-1,2-diamine;propanoic acid
CID 87882267
ethane-1,2-diamine;propanoic acid
CID 87109633
propanoic acid;dihydrofluoride
CID 173419874
acetic acid;bis(ethane-1,2-diamine);propanoic acid
CID 173315141
ethanamine;methane;propanoic acid
CID 159582357
azane;propanoic acid;hydrofluoride
CID 174943472
propanoic acid;urea
CID 22102181
(2S)-6-amino-2-(hydroxyamino)hexanoic acid;propanoic acid
CID 118384370
propanoic acid;zirconium
CID 88666887
mercury(2+);propanoic acid
CID 23623813
nickel;propanoic acid
CID 54601332

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diamine;propanoic acid;hydrofluoride?
The IUPAC name of butane-1,4-diamine;propanoic acid;hydrofluoride (CID 174574728) is butane-1,4-diamine;propanoic acid;hydrofluoride.
What is the SMILES notation for butane-1,4-diamine;propanoic acid;hydrofluoride?
The canonical SMILES for butane-1,4-diamine;propanoic acid;hydrofluoride is CCC(=O)O.F.NCCCCN.
What is the InChIKey of butane-1,4-diamine;propanoic acid;hydrofluoride?
The InChIKey is NSWNVBAMOZMXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2.C3H6O2.FH/c5-3-1-2-4-6;1-2-3(4)5;/h1-6H2;2H2,1H3,(H,4,5);1H.
What are the key properties of butane-1,4-diamine;propanoic acid;hydrofluoride?
butane-1,4-diamine;propanoic acid;hydrofluoride has a molecular weight of 182.24 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diamine;propanoic acid;hydrofluoride is sourced from PubChem (CID 174574728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).