N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline

C21H30N3O5P — CID 4218366

IUPACN-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H30N3O5P/c1-15(2)28-30(27,29-16(3)4)21(17-10-12-19(13-11-17)23(5)6)22-18-8-7-9-20(14-18)24(25)26/h7-16,21-22H,1-6H3
InChIKeyFCWHJPRBOKFDHS-UHFFFAOYSA-N
MW435.46 g/mol
LogP5.81
Rot. Bonds10

About N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline

N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline (PubChem CID 4218366) has the molecular formula C21H30N3O5P and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
PubChem CID4218366
Molecular FormulaC21H30N3O5P
Molecular Weight435.46 g/mol
Exact Mass435.19
IUPAC NameN-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H30N3O5P/c1-15(2)28-30(27,29-16(3)4)21(17-10-12-19(13-11-17)23(5)6)22-18-8-7-9-20(14-18)24(25)26/h7-16,21-22H,1-6H3
InChIKeyFCWHJPRBOKFDHS-UHFFFAOYSA-N
XLogP5.81
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
CID 21210975
N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2878486
N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 3616918
4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline
CID 3450279
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
CID 21211032
N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
CID 21210793
N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 98536281
3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
CID 21210791
4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 95091760
N-[di(propan-2-yloxy)phosphoryl-(4-propan-2-ylphenyl)methyl]aniline
CID 18859987

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline?
The IUPAC name of N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline (CID 4218366) is N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline is CC(C)OP(=O)(OC(C)C)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline?
The InChIKey is FCWHJPRBOKFDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N3O5P/c1-15(2)28-30(27,29-16(3)4)21(17-10-12-19(13-11-17)23(5)6)22-18-8-7-9-20(14-18)24(25)26/h7-16,21-22H,1-6H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline?
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline has a molecular weight of 435.46 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline is sourced from PubChem (CID 4218366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).