N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline

C17H22NO4P — CID 630631

IUPACN-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NC(c2ccccc2)P(=O)(OC)OC)cc1
InChIInChI=1S/C17H22NO4P/c1-4-22-16-12-10-15(11-13-16)18-17(23(19,20-2)21-3)14-8-6-5-7-9-14/h5-13,17-18H,4H2,1-3H3
InChIKeyWDOZYHBHNBHCQY-UHFFFAOYSA-N
MW335.34 g/mol
LogP4.68
Rot. Bonds8

About N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline

N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline (PubChem CID 630631) has the molecular formula C17H22NO4P and a molecular weight of 335.34 g/mol. Its IUPAC name is N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
PubChem CID630631
Molecular FormulaC17H22NO4P
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC NameN-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NC(c2ccccc2)P(=O)(OC)OC)cc1
InChIInChI=1S/C17H22NO4P/c1-4-22-16-12-10-15(11-13-16)18-17(23(19,20-2)21-3)14-8-6-5-7-9-14/h5-13,17-18H,4H2,1-3H3
InChIKeyWDOZYHBHNBHCQY-UHFFFAOYSA-N
XLogP4.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
CID 3558398
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
[anilino-(4-ethoxyphenyl)methyl]-(3-hydroxybutan-2-yloxy)phosphinic acid
CID 22310127
N-[dimethoxyphosphoryl(phenyl)methyl]pyridin-2-amine
CID 5003492
N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline
CID 11575500
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2833850
N-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575
N-[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2054260
ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate
CID 21210661
N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline
CID 7369569

Frequently Asked Questions

What is the IUPAC name of N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline?
The IUPAC name of N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline (CID 630631) is N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline?
The canonical SMILES for N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline is CCOc1ccc(NC(c2ccccc2)P(=O)(OC)OC)cc1.
What is the InChIKey of N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline?
The InChIKey is WDOZYHBHNBHCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO4P/c1-4-22-16-12-10-15(11-13-16)18-17(23(19,20-2)21-3)14-8-6-5-7-9-14/h5-13,17-18H,4H2,1-3H3.
What are the key properties of N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline?
N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline has a molecular weight of 335.34 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline is sourced from PubChem (CID 630631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).