4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline

C21H31N2O3P — CID 3450279

IUPAC4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H31N2O3P/c1-16(2)25-27(24,26-17(3)4)21(22-19-10-8-7-9-11-19)18-12-14-20(15-13-18)23(5)6/h7-17,21-22H,1-6H3
InChIKeyFWKQFUAYVYDKQU-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.91
Rot. Bonds9

About 4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline

4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline (PubChem CID 3450279) has the molecular formula C21H31N2O3P and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline
PubChem CID3450279
Molecular FormulaC21H31N2O3P
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Name4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H31N2O3P/c1-16(2)25-27(24,26-17(3)4)21(22-19-10-8-7-9-11-19)18-12-14-20(15-13-18)23(5)6/h7-17,21-22H,1-6H3
InChIKeyFWKQFUAYVYDKQU-UHFFFAOYSA-N
XLogP5.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[di(propan-2-yloxy)phosphoryl-(4-propan-2-ylphenyl)methyl]aniline
CID 18859987
4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
CID 3328597
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
CID 4218366
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-methoxyphosphoryl]methyl]-N,N-dimethylaniline
CID 11863272
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2833850
N-[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2054260
4-[[(R)-anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
CID 11862710
4-[[(R)-anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
CID 11863119
2-[anilino-di(propan-2-yloxy)phosphorylmethyl]phenol
CID 2833853
4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
CID 41078696
3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
CID 21210791
4-[[anilino(phenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 3266264

Frequently Asked Questions

What is the IUPAC name of 4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline (CID 3450279) is 4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline is CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline?
The InChIKey is FWKQFUAYVYDKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2O3P/c1-16(2)25-27(24,26-17(3)4)21(22-19-10-8-7-9-11-19)18-12-14-20(15-13-18)23(5)6/h7-17,21-22H,1-6H3.
What are the key properties of 4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline?
4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline has a molecular weight of 390.46 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline is sourced from PubChem (CID 3450279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).