bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol

C17H30NO4P — CID 3718851

IUPACbis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol
SMILESCC(C)COP(=O)(OCC(C)C)C(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H30NO4P/c1-13(2)11-21-23(20,22-12-14(3)4)17(19)15-7-9-16(10-8-15)18(5)6/h7-10,13-14,17,19H,11-12H2,1-6H3
InChIKeyILQSIKUHHWRPJW-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.28
Rot. Bonds9

About bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol

bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol (PubChem CID 3718851) has the molecular formula C17H30NO4P and a molecular weight of 343.40 g/mol. Its IUPAC name is bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol.

Molecular Properties

Compound Namebis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol
PubChem CID3718851
Molecular FormulaC17H30NO4P
Molecular Weight343.40 g/mol
Exact Mass343.19
IUPAC Namebis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol
SMILESCC(C)COP(=O)(OCC(C)C)C(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H30NO4P/c1-13(2)11-21-23(20,22-12-14(3)4)17(19)15-7-9-16(10-8-15)18(5)6/h7-10,13-14,17,19H,11-12H2,1-6H3
InChIKeyILQSIKUHHWRPJW-UHFFFAOYSA-N
XLogP4.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.28
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol?
The IUPAC name of bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol (CID 3718851) is bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol.
What is the SMILES notation for bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol?
The canonical SMILES for bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol is CC(C)COP(=O)(OCC(C)C)C(O)c1ccc(N(C)C)cc1.
What is the InChIKey of bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol?
The InChIKey is ILQSIKUHHWRPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30NO4P/c1-13(2)11-21-23(20,22-12-14(3)4)17(19)15-7-9-16(10-8-15)18(5)6/h7-10,13-14,17,19H,11-12H2,1-6H3.
What are the key properties of bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol?
bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol has a molecular weight of 343.40 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol is sourced from PubChem (CID 3718851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).