[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol

C21H31N2O3P — CID 3716818

IUPAC[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol
SMILESCCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H31N2O3P/c1-6-7-16-26-27(25,20-14-12-19(13-15-20)23(4)5)21(24)17-8-10-18(11-9-17)22(2)3/h8-15,21,24H,6-7,16H2,1-5H3
InChIKeyMANDNYIIYXDBCE-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.23
Rot. Bonds9

About [butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol

[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol (PubChem CID 3716818) has the molecular formula C21H31N2O3P and a molecular weight of 390.46 g/mol. Its IUPAC name is [butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol.

Molecular Properties

Compound Name[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol
PubChem CID3716818
Molecular FormulaC21H31N2O3P
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Name[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol
SMILESCCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H31N2O3P/c1-6-7-16-26-27(25,20-14-12-19(13-15-20)23(4)5)21(24)17-8-10-18(11-9-17)22(2)3/h8-15,21,24H,6-7,16H2,1-5H3
InChIKeyMANDNYIIYXDBCE-UHFFFAOYSA-N
XLogP4.23
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.23
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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Related Compounds

4,4'-Bis(dimethylamino)benzhydrol
CID 92742
4-Dimethylaminobenzyl alcohol
CID 137166
Propan-2-yl [4-(dimethylamino)phenyl][hydroxy(4-methylphenyl)methyl]phosphinate
CID 3838712
Benzyl [4-(dimethylamino)phenyl]{hydroxy[4-(propan-2-yl)phenyl]methyl}phosphinate
CID 4556052
2-Methylpropyl [4-(dimethylamino)phenyl][hydroxy(phenyl)methyl]phosphinate
CID 3709375
Diisobutyl ((4-(dimethylamino)phenyl)(hydroxy)methyl)phosphonate
CID 3718851
Methyl (4-(dimethylamino)phenyl)(hydroxy(phenyl)methyl)phosphinate
CID 3806921
Dibutyl ((4-(dimethylamino)phenyl)(hydroxy)methyl)phosphonate
CID 5152984
Ethyl ((2,6-dichlorophenyl)(hydroxy)methyl)(4-(dimethylamino)phenyl)phosphinate
CID 662294
Ethyl (4-(dimethylamino)phenyl)(hydroxy(phenyl)methyl)phosphinate
CID 3569010
Propan-2-yl [4-(dimethylamino)phenyl][hydroxy(phenyl)methyl]phosphinate
CID 3575235
Diethyl {[4-(dimethylamino)phenyl](hydroxy)methyl}phosphonate
CID 3664226

Frequently Asked Questions

What is the IUPAC name of [butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol?
The IUPAC name of [butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol (CID 3716818) is [butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol.
What is the SMILES notation for [butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol?
The canonical SMILES for [butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol is CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1.
What is the InChIKey of [butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol?
The InChIKey is MANDNYIIYXDBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2O3P/c1-6-7-16-26-27(25,20-14-12-19(13-15-20)23(4)5)21(24)17-8-10-18(11-9-17)22(2)3/h8-15,21,24H,6-7,16H2,1-5H3.
What are the key properties of [butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol?
[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol has a molecular weight of 390.46 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [butoxy-[4-(dimethylamino)phenyl]phosphoryl]-[4-(dimethylamino)phenyl]methanol is sourced from PubChem (CID 3716818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).