(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine

C26H30N3O7P — CID 135055739

IUPAC(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](NCc1ccccc1)P(=O)(OCc1ccccc1[N+](=O)[O-])OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H30N3O7P/c1-26(2,3)25(27-17-20-11-5-4-6-12-20)37(34,35-18-21-13-7-9-15-23(21)28(30)31)36-19-22-14-8-10-16-24(22)29(32)33/h4-16,25,27H,17-19H2,1-3H3/t25-/m1/s1
InChIKeyBSWJEQQCLMIQJN-RUZDIDTESA-N
MW527.51 g/mol
LogP6.59
Rot. Bonds12

About (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine

(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine (PubChem CID 135055739) has the molecular formula C26H30N3O7P and a molecular weight of 527.51 g/mol. Its IUPAC name is (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine
PubChem CID135055739
Molecular FormulaC26H30N3O7P
Molecular Weight527.51 g/mol
Exact Mass527.18
IUPAC Name(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](NCc1ccccc1)P(=O)(OCc1ccccc1[N+](=O)[O-])OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H30N3O7P/c1-26(2,3)25(27-17-20-11-5-4-6-12-20)37(34,35-18-21-13-7-9-15-23(21)28(30)31)36-19-22-14-8-10-16-24(22)29(32)33/h4-16,25,27H,17-19H2,1-3H3/t25-/m1/s1
InChIKeyBSWJEQQCLMIQJN-RUZDIDTESA-N
XLogP6.59
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid
CID 130623996
(1Z)-N-[ethenyl-[(2-nitrophenyl)methoxy]phosphoryl]buta-1,3-dien-1-amine
CID 163586771
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
N-[(2-nitrophenyl)methyl]-1,2-diphenylethanamine
CID 2851831
2-(2-nitrophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 92672267
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
N-[(2-nitrophenyl)methyl]-1,1-diphenylmethanamine
CID 30789921
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580

Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine?
The IUPAC name of (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine (CID 135055739) is (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-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]-2,2-dimethylpropan-1-amine?
The InChIKey is BSWJEQQCLMIQJN-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30N3O7P/c1-26(2,3)25(27-17-20-11-5-4-6-12-20)37(34,35-18-21-13-7-9-15-23(21)28(30)31)36-19-22-14-8-10-16-24(22)29(32)33/h4-16,25,27H,17-19H2,1-3H3/t25-/m1/s1.
What are the key properties of (1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine?
(1R)-N-benzyl-1-[bis[(2-nitrophenyl)methoxy]phosphoryl]-2,2-dimethylpropan-1-amine has a molecular weight of 527.51 g/mol, XLogP of 6.59, 12 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]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 135055739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).