N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline

C19H25N2O5P — CID 614892

IUPACN-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H25N2O5P/c1-14(2)25-27(24,26-15(3)4)19(20-17-10-6-5-7-11-17)16-9-8-12-18(13-16)21(22)23/h5-15,19-20H,1-4H3
InChIKeyGDFISLPPZKTKPE-UHFFFAOYSA-N
MW392.39 g/mol
LogP5.75
Rot. Bonds9

About N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline

N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline (PubChem CID 614892) has the molecular formula C19H25N2O5P and a molecular weight of 392.39 g/mol. Its IUPAC name is N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound NameN-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline
PubChem CID614892
Molecular FormulaC19H25N2O5P
Molecular Weight392.39 g/mol
Exact Mass392.15
IUPAC NameN-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H25N2O5P/c1-14(2)25-27(24,26-15(3)4)19(20-17-10-6-5-7-11-17)16-9-8-12-18(13-16)21(22)23/h5-15,19-20H,1-4H3
InChIKeyGDFISLPPZKTKPE-UHFFFAOYSA-N
XLogP5.75
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.39
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline?
The IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline (CID 614892) is N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline?
The canonical SMILES for N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline is CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline?
The InChIKey is GDFISLPPZKTKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N2O5P/c1-14(2)25-27(24,26-15(3)4)19(20-17-10-6-5-7-11-17)16-9-8-12-18(13-16)21(22)23/h5-15,19-20H,1-4H3.
What are the key properties of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline?
N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline has a molecular weight of 392.39 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 614892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).