4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine

C20H28N3O6P — CID 95091760

IUPAC4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine
SMILESCOc1ccc([C@@H](Nc2ccc(N)c([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C20H28N3O6P/c1-13(2)28-30(26,29-14(3)4)20(15-6-9-17(27-5)10-7-15)22-16-8-11-18(21)19(12-16)23(24)25/h6-14,20,22H,21H2,1-5H3/t20-/m0/s1
InChIKeyCUNMYKRVYKXTTA-FQEVSTJZSA-N
MW437.43 g/mol
LogP5.34
Rot. Bonds10

About 4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine

4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine (PubChem CID 95091760) has the molecular formula C20H28N3O6P and a molecular weight of 437.43 g/mol. Its IUPAC name is 4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine
PubChem CID95091760
Molecular FormulaC20H28N3O6P
Molecular Weight437.43 g/mol
Exact Mass437.17
IUPAC Name4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine
SMILESCOc1ccc([C@@H](Nc2ccc(N)c([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C20H28N3O6P/c1-13(2)28-30(26,29-14(3)4)20(15-6-9-17(27-5)10-7-15)22-16-8-11-18(21)19(12-16)23(24)25/h6-14,20,22H,21H2,1-5H3/t20-/m0/s1
InChIKeyCUNMYKRVYKXTTA-FQEVSTJZSA-N
XLogP5.34
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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]-4-methyl-3-nitroaniline
CID 21210976
N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline
CID 21210870
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
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-[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2054260
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2833850
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
CID 4218366
N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide
CID 27993402
N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline
CID 21210947
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
CID 21211032

Frequently Asked Questions

What is the IUPAC name of 4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine (CID 95091760) is 4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine is COc1ccc([C@@H](Nc2ccc(N)c([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of 4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine?
The InChIKey is CUNMYKRVYKXTTA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N3O6P/c1-13(2)28-30(26,29-14(3)4)20(15-6-9-17(27-5)10-7-15)22-16-8-11-18(21)19(12-16)23(24)25/h6-14,20,22H,21H2,1-5H3/t20-/m0/s1.
What are the key properties of 4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine?
4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine has a molecular weight of 437.43 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 95091760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).