(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine

C26H28N3O7P — CID 11432467

IUPAC(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine
SMILESCC(C)=C[C@H](NCc1ccccc1)P(=O)(OCc1ccccc1[N+](=O)[O-])OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H28N3O7P/c1-20(2)16-26(27-17-21-10-4-3-5-11-21)37(34,35-18-22-12-6-8-14-24(22)28(30)31)36-19-23-13-7-9-15-25(23)29(32)33/h3-16,26-27H,17-19H2,1-2H3/t26-/m1/s1
InChIKeyLSDCSJOPZAGRMR-AREMUKBSSA-N
MW525.50 g/mol
LogP6.51
Rot. Bonds13

About (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine

(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine (PubChem CID 11432467) has the molecular formula C26H28N3O7P and a molecular weight of 525.50 g/mol. Its IUPAC name is (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine
PubChem CID11432467
Molecular FormulaC26H28N3O7P
Molecular Weight525.50 g/mol
Exact Mass525.17
IUPAC Name(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine
SMILESCC(C)=C[C@H](NCc1ccccc1)P(=O)(OCc1ccccc1[N+](=O)[O-])OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H28N3O7P/c1-20(2)16-26(27-17-21-10-4-3-5-11-21)37(34,35-18-22-12-6-8-14-24(22)28(30)31)36-19-23-13-7-9-15-25(23)29(32)33/h3-16,26-27H,17-19H2,1-2H3/t26-/m1/s1
InChIKeyLSDCSJOPZAGRMR-AREMUKBSSA-N
XLogP6.51
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine?
The IUPAC name of (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine (CID 11432467) is (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine?
The canonical SMILES for (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine is CC(C)=C[C@H](NCc1ccccc1)P(=O)(OCc1ccccc1[N+](=O)[O-])OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine?
The InChIKey is LSDCSJOPZAGRMR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28N3O7P/c1-20(2)16-26(27-17-21-10-4-3-5-11-21)37(34,35-18-22-12-6-8-14-24(22)28(30)31)36-19-23-13-7-9-15-25(23)29(32)33/h3-16,26-27H,17-19H2,1-2H3/t26-/m1/s1.
What are the key properties of (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine?
(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine has a molecular weight of 525.50 g/mol, XLogP of 6.51, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 11432467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).