4-(methylamino)butylphosphonous acid

C5H14NO2P — CID 156749454

IUPAC4-(methylamino)butylphosphonous acid
SMILESCNCCCCP(O)O
InChIInChI=1S/C5H14NO2P/c1-6-4-2-3-5-9(7)8/h6-8H,2-5H2,1H3
InChIKeyYVWMMBQBDDYFQU-UHFFFAOYSA-N
MW151.15 g/mol
LogP0.28
Rot. Bonds5

About 4-(methylamino)butylphosphonous acid

4-(methylamino)butylphosphonous acid (PubChem CID 156749454) has the molecular formula C5H14NO2P and a molecular weight of 151.15 g/mol. Its IUPAC name is 4-(methylamino)butylphosphonous acid.

Molecular Properties

Compound Name4-(methylamino)butylphosphonous acid
PubChem CID156749454
Molecular FormulaC5H14NO2P
Molecular Weight151.15 g/mol
Exact Mass151.08
IUPAC Name4-(methylamino)butylphosphonous acid
SMILESCNCCCCP(O)O
InChIInChI=1S/C5H14NO2P/c1-6-4-2-3-5-9(7)8/h6-8H,2-5H2,1H3
InChIKeyYVWMMBQBDDYFQU-UHFFFAOYSA-N
XLogP0.28
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.15
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)butylphosphonous acid?
The IUPAC name of 4-(methylamino)butylphosphonous acid (CID 156749454) is 4-(methylamino)butylphosphonous acid.
What is the SMILES notation for 4-(methylamino)butylphosphonous acid?
The canonical SMILES for 4-(methylamino)butylphosphonous acid is CNCCCCP(O)O.
What is the InChIKey of 4-(methylamino)butylphosphonous acid?
The InChIKey is YVWMMBQBDDYFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO2P/c1-6-4-2-3-5-9(7)8/h6-8H,2-5H2,1H3.
What are the key properties of 4-(methylamino)butylphosphonous acid?
4-(methylamino)butylphosphonous acid has a molecular weight of 151.15 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)butylphosphonous acid is sourced from PubChem (CID 156749454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).