N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline

C19H24N3O7P — CID 3783677

IUPACN-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N3O7P/c1-13(2)28-30(27,29-14(3)4)19(15-6-5-7-18(12-15)22(25)26)20-16-8-10-17(11-9-16)21(23)24/h5-14,19-20H,1-4H3
InChIKeyPSSOWPGWVQVRQK-UHFFFAOYSA-N
MW437.39 g/mol
LogP5.66
Rot. Bonds10

About N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline

N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline (PubChem CID 3783677) has the molecular formula C19H24N3O7P and a molecular weight of 437.39 g/mol. Its IUPAC name is N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline
PubChem CID3783677
Molecular FormulaC19H24N3O7P
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC NameN-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N3O7P/c1-13(2)28-30(27,29-14(3)4)19(15-6-5-7-18(12-15)22(25)26)20-16-8-10-17(11-9-16)21(23)24/h5-14,19-20H,1-4H3
InChIKeyPSSOWPGWVQVRQK-UHFFFAOYSA-N
XLogP5.66
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[diethoxyphosphoryl(phenyl)methyl]-3-nitroaniline
CID 385493
Dimethyl {[(4-nitrophenyl)amino](phenyl)methyl}phosphonate
CID 3632920
Diisobutyl [anilino(phenyl)methyl]phosphonate
CID 2874655
Diethyl (4-fluorophenyl)(3-toluidino)methylphosphonate
CID 15945586
Phosphonic acid, phenyl(phenylamino)methyl-, diisopropyl ester
CID 614892
Propan-2-yl [4-(dimethylamino)phenyl][phenyl(phenylamino)methyl]phosphinate
CID 5220118
Dimethyl {[(4-methylphenyl)amino](4-nitrophenyl)methyl}phosphonate
CID 3092497
N-[diethoxyphosphoryl(phenyl)methyl]aniline
CID 602692
(2-Methyl-4-nitrophenyl)(3-nitrobenzyl)amine
CID 2853777
Dipropyl [[(4-isopropylphenyl)amino](4-nitrophenyl)methyl]phosphonate
CID 2876926
Diethyl ((4-(dimethylamino)phenyl)((3-nitrophenyl)amino)methyl)phosphonate
CID 4420153
N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]aniline
CID 16046620

Frequently Asked Questions

What is the IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline?
The IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline (CID 3783677) is N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline?
The canonical SMILES for N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline is CC(C)OP(=O)(OC(C)C)C(Nc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline?
The InChIKey is PSSOWPGWVQVRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N3O7P/c1-13(2)28-30(27,29-14(3)4)19(15-6-5-7-18(12-15)22(25)26)20-16-8-10-17(11-9-16)21(23)24/h5-14,19-20H,1-4H3.
What are the key properties of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline?
N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline has a molecular weight of 437.39 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 3783677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).