[2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate

C18H32NO4P — CID 10150171

IUPAC[2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(CCC(N)COP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19)15-23-24(20,21)22/h9-12,18H,2-8,13-15,19H2,1H3,(H2,20,21,22)
InChIKeyJBPVYJJIRRUCJU-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.96
Rot. Bonds13

About [2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate

[2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate (PubChem CID 10150171) has the molecular formula C18H32NO4P and a molecular weight of 357.43 g/mol. Its IUPAC name is [2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate
PubChem CID10150171
Molecular FormulaC18H32NO4P
Molecular Weight357.43 g/mol
Exact Mass357.21
IUPAC Name[2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(CCC(N)COP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19)15-23-24(20,21)22/h9-12,18H,2-8,13-15,19H2,1H3,(H2,20,21,22)
InChIKeyJBPVYJJIRRUCJU-UHFFFAOYSA-N
XLogP3.96
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.96
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-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate (CID 10150171) is [2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate is CCCCCCCCc1ccc(CCC(N)COP(=O)(O)O)cc1.
What is the InChIKey of [2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate?
The InChIKey is JBPVYJJIRRUCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19)15-23-24(20,21)22/h9-12,18H,2-8,13-15,19H2,1H3,(H2,20,21,22).
What are the key properties of [2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate?
[2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate has a molecular weight of 357.43 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-octylphenyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 10150171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).