N-benzylhydroxylamine;dibutyl hydrogen phosphate

C15H28NO5P — CID 158905172

IUPACN-benzylhydroxylamine;dibutyl hydrogen phosphate
SMILESCCCCOP(=O)(O)OCCCC.ONCc1ccccc1
InChIInChI=1S/C8H19O4P.C7H9NO/c1-3-5-7-11-13(9,10)12-8-6-4-2;9-8-6-7-4-2-1-3-5-7/h3-8H2,1-2H3,(H,9,10);1-5,8-9H,6H2
InChIKeyJFYLAOYHKYMSHB-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.89
Rot. Bonds10

About N-benzylhydroxylamine;dibutyl hydrogen phosphate

N-benzylhydroxylamine;dibutyl hydrogen phosphate (PubChem CID 158905172) has the molecular formula C15H28NO5P and a molecular weight of 333.36 g/mol. Its IUPAC name is N-benzylhydroxylamine;dibutyl hydrogen phosphate.

Molecular Properties

Compound NameN-benzylhydroxylamine;dibutyl hydrogen phosphate
PubChem CID158905172
Molecular FormulaC15H28NO5P
Molecular Weight333.36 g/mol
Exact Mass333.17
IUPAC NameN-benzylhydroxylamine;dibutyl hydrogen phosphate
SMILESCCCCOP(=O)(O)OCCCC.ONCc1ccccc1
InChIInChI=1S/C8H19O4P.C7H9NO/c1-3-5-7-11-13(9,10)12-8-6-4-2;9-8-6-7-4-2-1-3-5-7/h3-8H2,1-2H3,(H,9,10);1-5,8-9H,6H2
InChIKeyJFYLAOYHKYMSHB-UHFFFAOYSA-N
XLogP3.89
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzylhydroxylamine;dibutyl hydrogen phosphate 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 N-benzylhydroxylamine;dibutyl hydrogen phosphate?
The IUPAC name of N-benzylhydroxylamine;dibutyl hydrogen phosphate (CID 158905172) is N-benzylhydroxylamine;dibutyl hydrogen phosphate.
What is the SMILES notation for N-benzylhydroxylamine;dibutyl hydrogen phosphate?
The canonical SMILES for N-benzylhydroxylamine;dibutyl hydrogen phosphate is CCCCOP(=O)(O)OCCCC.ONCc1ccccc1.
What is the InChIKey of N-benzylhydroxylamine;dibutyl hydrogen phosphate?
The InChIKey is JFYLAOYHKYMSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O4P.C7H9NO/c1-3-5-7-11-13(9,10)12-8-6-4-2;9-8-6-7-4-2-1-3-5-7/h3-8H2,1-2H3,(H,9,10);1-5,8-9H,6H2.
What are the key properties of N-benzylhydroxylamine;dibutyl hydrogen phosphate?
N-benzylhydroxylamine;dibutyl hydrogen phosphate has a molecular weight of 333.36 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylhydroxylamine;dibutyl hydrogen phosphate is sourced from PubChem (CID 158905172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).