(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine

C11H17N2O5P — CID 171191620

IUPAC(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N2O5P/c1-3-17-19(16,18-4-2)11(12)9-7-5-6-8-10(9)13(14)15/h5-8,11H,3-4,12H2,1-2H3/t11-/m0/s1
InChIKeyAPWFSHSRMHOOIN-NSHDSACASA-N
MW288.24 g/mol
LogP2.82
Rot. Bonds7

About (S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine

(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine (PubChem CID 171191620) has the molecular formula C11H17N2O5P and a molecular weight of 288.24 g/mol. Its IUPAC name is (S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine.

Molecular Properties

Compound Name(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
PubChem CID171191620
Molecular FormulaC11H17N2O5P
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N2O5P/c1-3-17-19(16,18-4-2)11(12)9-7-5-6-8-10(9)13(14)15/h5-8,11H,3-4,12H2,1-2H3/t11-/m0/s1
InChIKeyAPWFSHSRMHOOIN-NSHDSACASA-N
XLogP2.82
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 52.82
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

(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
2-[(S)-amino(diethoxyphosphoryl)methyl]phenol
CID 171191680
(S)-(2-bromophenyl)-diethoxyphosphorylmethanamine
CID 171191613
(S)-diethoxyphosphoryl-(2-fluorophenyl)methanamine
CID 171191639
(S)-diethoxyphosphoryl-(2-methoxyphenyl)methanamine
CID 92836108
4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol
CID 171192076
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
1-bromo-2-diethoxyphosphoryl-3-nitrobenzene
CID 166610014
1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine
CID 23196285

Frequently Asked Questions

What is the IUPAC name of (S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine?
The IUPAC name of (S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine (CID 171191620) is (S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine.
What is the SMILES notation for (S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine?
The canonical SMILES for (S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine is CCOP(=O)(OCC)[C@H](N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine?
The InChIKey is APWFSHSRMHOOIN-NSHDSACASA-N. The full InChI is InChI=1S/C11H17N2O5P/c1-3-17-19(16,18-4-2)11(12)9-7-5-6-8-10(9)13(14)15/h5-8,11H,3-4,12H2,1-2H3/t11-/m0/s1.
What are the key properties of (S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine?
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine has a molecular weight of 288.24 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine is sourced from PubChem (CID 171191620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).