2-(butylamino)propan-2-ylphosphonic acid

C7H18NO3P — CID 3082402

IUPAC2-(butylamino)propan-2-ylphosphonic acid
SMILESCCCCNC(C)(C)P(=O)(O)O
InChIInChI=1S/C7H18NO3P/c1-4-5-6-8-7(2,3)12(9,10)11/h8H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyVNEJPLLPMHBPNK-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.29
Rot. Bonds5

About 2-(butylamino)propan-2-ylphosphonic acid

2-(butylamino)propan-2-ylphosphonic acid (PubChem CID 3082402) has the molecular formula C7H18NO3P and a molecular weight of 195.20 g/mol. Its IUPAC name is 2-(butylamino)propan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-(butylamino)propan-2-ylphosphonic acid
PubChem CID3082402
Molecular FormulaC7H18NO3P
Molecular Weight195.20 g/mol
Exact Mass195.10
IUPAC Name2-(butylamino)propan-2-ylphosphonic acid
SMILESCCCCNC(C)(C)P(=O)(O)O
InChIInChI=1S/C7H18NO3P/c1-4-5-6-8-7(2,3)12(9,10)11/h8H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyVNEJPLLPMHBPNK-UHFFFAOYSA-N
XLogP1.29
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(butylamino)propan-2-ylphosphonic 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 2-(butylamino)propan-2-ylphosphonic acid?
The IUPAC name of 2-(butylamino)propan-2-ylphosphonic acid (CID 3082402) is 2-(butylamino)propan-2-ylphosphonic acid.
What is the SMILES notation for 2-(butylamino)propan-2-ylphosphonic acid?
The canonical SMILES for 2-(butylamino)propan-2-ylphosphonic acid is CCCCNC(C)(C)P(=O)(O)O.
What is the InChIKey of 2-(butylamino)propan-2-ylphosphonic acid?
The InChIKey is VNEJPLLPMHBPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18NO3P/c1-4-5-6-8-7(2,3)12(9,10)11/h8H,4-6H2,1-3H3,(H2,9,10,11).
What are the key properties of 2-(butylamino)propan-2-ylphosphonic acid?
2-(butylamino)propan-2-ylphosphonic acid has a molecular weight of 195.20 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)propan-2-ylphosphonic acid is sourced from PubChem (CID 3082402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).