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

C19H24N3O7P — CID 2878486

IUPACN-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N3O7P/c1-13(2)28-30(27,29-14(3)4)19(15-7-5-9-17(11-15)21(23)24)20-16-8-6-10-18(12-16)22(25)26/h5-14,19-20H,1-4H3
InChIKeyDDTIOBFNYUHAAA-UHFFFAOYSA-N
MW437.39 g/mol
LogP5.66
Rot. Bonds10

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

N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline (PubChem CID 2878486) 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]-3-nitroaniline.

Molecular Properties

Compound NameN-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
PubChem CID2878486
Molecular FormulaC19H24N3O7P
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC NameN-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N3O7P/c1-13(2)28-30(27,29-14(3)4)19(15-7-5-9-17(11-15)21(23)24)20-16-8-6-10-18(12-16)22(25)26/h5-14,19-20H,1-4H3
InChIKeyDDTIOBFNYUHAAA-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]-3-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-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
CID 21210975
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
CID 4218366
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
CID 21211032
(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol
CID 2313843
N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 3616918
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
CID 21210822
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-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 95091760
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983

Frequently Asked Questions

What is the IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline?
The IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline (CID 2878486) is N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline?
The canonical SMILES for N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline is CC(C)OP(=O)(OC(C)C)C(Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline?
The InChIKey is DDTIOBFNYUHAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N3O7P/c1-13(2)28-30(27,29-14(3)4)19(15-7-5-9-17(11-15)21(23)24)20-16-8-6-10-18(12-16)22(25)26/h5-14,19-20H,1-4H3.
What are the key properties of N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline?
N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-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]-3-nitroaniline is sourced from PubChem (CID 2878486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).