N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline

C22H31N2O5P — CID 40783189

IUPACN-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
SMILESCCCOP(=O)(OCCC)[C@@H](Nc1ccc(C(C)C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H31N2O5P/c1-5-15-28-30(27,29-16-6-2)22(19-9-13-21(14-10-19)24(25)26)23-20-11-7-18(8-12-20)17(3)4/h7-14,17,22-23H,5-6,15-16H2,1-4H3/t22-/m1/s1
InChIKeyGZEFIKYFYQREPS-JOCHJYFZSA-N
MW434.47 g/mol
LogP6.88
Rot. Bonds12

About N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline

N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline (PubChem CID 40783189) has the molecular formula C22H31N2O5P and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
PubChem CID40783189
Molecular FormulaC22H31N2O5P
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC NameN-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
SMILESCCCOP(=O)(OCCC)[C@@H](Nc1ccc(C(C)C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H31N2O5P/c1-5-15-28-30(27,29-16-6-2)22(19-9-13-21(14-10-19)24(25)26)23-20-11-7-18(8-12-20)17(3)4/h7-14,17,22-23H,5-6,15-16H2,1-4H3/t22-/m1/s1
InChIKeyGZEFIKYFYQREPS-JOCHJYFZSA-N
XLogP6.88
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 56.88
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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Related Compounds

N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline
CID 53492936
N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline
CID 92651230
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline
CID 71233571
N-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575

Frequently Asked Questions

What is the IUPAC name of N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline?
The IUPAC name of N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline (CID 40783189) is N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline is CCCOP(=O)(OCCC)[C@@H](Nc1ccc(C(C)C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline?
The InChIKey is GZEFIKYFYQREPS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31N2O5P/c1-5-15-28-30(27,29-16-6-2)22(19-9-13-21(14-10-19)24(25)26)23-20-11-7-18(8-12-20)17(3)4/h7-14,17,22-23H,5-6,15-16H2,1-4H3/t22-/m1/s1.
What are the key properties of N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline?
N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline has a molecular weight of 434.47 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline is sourced from PubChem (CID 40783189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).