dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol

C17H30NO4P — CID 5152984

IUPACdibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol
SMILESCCCCOP(=O)(OCCCC)C(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H30NO4P/c1-5-7-13-21-23(20,22-14-8-6-2)17(19)15-9-11-16(12-10-15)18(3)4/h9-12,17,19H,5-8,13-14H2,1-4H3
InChIKeyZGGFRWDQZQLDKY-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.57
Rot. Bonds11

About dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol

dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol (PubChem CID 5152984) has the molecular formula C17H30NO4P and a molecular weight of 343.40 g/mol. Its IUPAC name is dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol.

Molecular Properties

Compound Namedibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol
PubChem CID5152984
Molecular FormulaC17H30NO4P
Molecular Weight343.40 g/mol
Exact Mass343.19
IUPAC Namedibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol
SMILESCCCCOP(=O)(OCCCC)C(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H30NO4P/c1-5-7-13-21-23(20,22-14-8-6-2)17(19)15-9-11-16(12-10-15)18(3)4/h9-12,17,19H,5-8,13-14H2,1-4H3
InChIKeyZGGFRWDQZQLDKY-UHFFFAOYSA-N
XLogP4.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol?
The IUPAC name of dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol (CID 5152984) is dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol.
What is the SMILES notation for dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol?
The canonical SMILES for dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol is CCCCOP(=O)(OCCCC)C(O)c1ccc(N(C)C)cc1.
What is the InChIKey of dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol?
The InChIKey is ZGGFRWDQZQLDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30NO4P/c1-5-7-13-21-23(20,22-14-8-6-2)17(19)15-9-11-16(12-10-15)18(3)4/h9-12,17,19H,5-8,13-14H2,1-4H3.
What are the key properties of dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol?
dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol has a molecular weight of 343.40 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutoxyphosphoryl-[4-(dimethylamino)phenyl]methanol is sourced from PubChem (CID 5152984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).