N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine

C21H21N2O3P — CID 72811858

IUPACN-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
SMILESCC(C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H21N2O3P/c1-17(23(24)25)21(18-11-5-2-6-12-18)22-27(26,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3,(H,22,26)
InChIKeyTVKAUSUJEBZUPQ-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.91
Rot. Bonds7

About N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine

N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine (PubChem CID 72811858) has the molecular formula C21H21N2O3P and a molecular weight of 380.38 g/mol. Its IUPAC name is N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
PubChem CID72811858
Molecular FormulaC21H21N2O3P
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC NameN-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
SMILESCC(C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H21N2O3P/c1-17(23(24)25)21(18-11-5-2-6-12-18)22-27(26,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3,(H,22,26)
InChIKeyTVKAUSUJEBZUPQ-UHFFFAOYSA-N
XLogP3.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-nitro-1-phenylpropyl)aniline
CID 6710790
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline
CID 102422267
(1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine
CID 101018797
(1R,2R)-N-diphenylphosphoryl-N'-[(4-methoxyphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 163522190
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
N-diphenylphosphoryl-1-(4-methylphenyl)ethanamine
CID 72834270
2-(diphenylphosphorylamino)-3-methylbutan-1-ol
CID 23241768
N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline
CID 102422262
(1S)-N-diphenylphosphoryl-1-(3-methylphenyl)ethanamine
CID 101267694
(1R,2S)-N'-diphenylphosphoryl-1-(6-methyl-2-pyridinyl)-2-phenylethane-1,2-diamine
CID 150795814
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine
CID 122369831

Frequently Asked Questions

What is the IUPAC name of N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine?
The IUPAC name of N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine (CID 72811858) is N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine.
What is the SMILES notation for N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine?
The canonical SMILES for N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine is CC(C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine?
The InChIKey is TVKAUSUJEBZUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O3P/c1-17(23(24)25)21(18-11-5-2-6-12-18)22-27(26,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3,(H,22,26).
What are the key properties of N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine?
N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine has a molecular weight of 380.38 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine is sourced from PubChem (CID 72811858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).