2-(butylamino)propan-2-ylphosphonous acid

C7H18NO2P — CID 146018392

IUPAC2-(butylamino)propan-2-ylphosphonous acid
SMILESCCCCNC(C)(C)P(O)O
InChIInChI=1S/C7H18NO2P/c1-4-5-6-8-7(2,3)11(9)10/h8-10H,4-6H2,1-3H3
InChIKeyBHZQUEHASGHVAN-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.41
Rot. Bonds5

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

2-(butylamino)propan-2-ylphosphonous acid (PubChem CID 146018392) has the molecular formula C7H18NO2P and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-(butylamino)propan-2-ylphosphonous acid.

Molecular Properties

Compound Name2-(butylamino)propan-2-ylphosphonous acid
PubChem CID146018392
Molecular FormulaC7H18NO2P
Molecular Weight179.20 g/mol
Exact Mass179.11
IUPAC Name2-(butylamino)propan-2-ylphosphonous acid
SMILESCCCCNC(C)(C)P(O)O
InChIInChI=1S/C7H18NO2P/c1-4-5-6-8-7(2,3)11(9)10/h8-10H,4-6H2,1-3H3
InChIKeyBHZQUEHASGHVAN-UHFFFAOYSA-N
XLogP1.41
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.41
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 2-(butylamino)propan-2-ylphosphonous acid?
The IUPAC name of 2-(butylamino)propan-2-ylphosphonous acid (CID 146018392) is 2-(butylamino)propan-2-ylphosphonous acid.
What is the SMILES notation for 2-(butylamino)propan-2-ylphosphonous acid?
The canonical SMILES for 2-(butylamino)propan-2-ylphosphonous acid is CCCCNC(C)(C)P(O)O.
What is the InChIKey of 2-(butylamino)propan-2-ylphosphonous acid?
The InChIKey is BHZQUEHASGHVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18NO2P/c1-4-5-6-8-7(2,3)11(9)10/h8-10H,4-6H2,1-3H3.
What are the key properties of 2-(butylamino)propan-2-ylphosphonous acid?
2-(butylamino)propan-2-ylphosphonous acid has a molecular weight of 179.20 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)propan-2-ylphosphonous acid is sourced from PubChem (CID 146018392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).