(1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine

C21H21N2O3P — CID 101018797

IUPAC(1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine
SMILESCc1ccc([C@H](C[N+](=O)[O-])NP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21N2O3P/c1-17-12-14-18(15-13-17)21(16-23(24)25)22-27(26,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3,(H,22,26)/t21-/m0/s1
InChIKeyOSTRXTTVZZMOST-NRFANRHFSA-N
MW380.38 g/mol
LogP3.83
Rot. Bonds7

About (1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine

(1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine (PubChem CID 101018797) has the molecular formula C21H21N2O3P and a molecular weight of 380.38 g/mol. Its IUPAC name is (1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine.

Molecular Properties

Compound Name(1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine
PubChem CID101018797
Molecular FormulaC21H21N2O3P
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name(1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine
SMILESCc1ccc([C@H](C[N+](=O)[O-])NP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21N2O3P/c1-17-12-14-18(15-13-17)21(16-23(24)25)22-27(26,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3,(H,22,26)/t21-/m0/s1
InChIKeyOSTRXTTVZZMOST-NRFANRHFSA-N
XLogP3.83
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 ≤ 53.83
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-diphenylphosphoryl-1-(4-methylphenyl)ethanamine
CID 72834270
N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
CID 72811858
(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200
1-(4-chlorophenyl)-N-diphenylphosphorylbutan-1-amine
CID 102575612
2-(diphenylphosphorylamino)-2-(4-methylphenyl)-1-phenylethanone
CID 101360122
(1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine
CID 139116114
(2-nitro-1-phenylethyl)benzene
CID 11521460
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
(1S)-N-diphenylphosphoryl-1-(2-methylphenyl)propan-1-amine
CID 101267693
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
(1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine
CID 10948881
(E)-N-diphenylphosphoryl-1-(4-methylphenyl)pent-1-en-3-amine
CID 10809475

Frequently Asked Questions

What is the IUPAC name of (1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine?
The IUPAC name of (1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine (CID 101018797) is (1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine.
What is the SMILES notation for (1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine?
The canonical SMILES for (1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine is Cc1ccc([C@H](C[N+](=O)[O-])NP(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine?
The InChIKey is OSTRXTTVZZMOST-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N2O3P/c1-17-12-14-18(15-13-17)21(16-23(24)25)22-27(26,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3,(H,22,26)/t21-/m0/s1.
What are the key properties of (1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine?
(1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine has a molecular weight of 380.38 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-diphenylphosphoryl-1-(4-methylphenyl)-2-nitroethanamine is sourced from PubChem (CID 101018797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).