2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine

C13H19Br2FN3O4P — CID 176899861

IUPAC2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine
SMILESCC(Br)CNP(=O)(NCC(C)Br)OCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19Br2FN3O4P/c1-9(14)6-17-24(22,18-7-10(2)15)23-8-11-3-4-13(19(20)21)12(16)5-11/h3-5,9-10H,6-8H2,1-2H3,(H2,17,18,22)
InChIKeyVAEUSZYVCVXCHE-UHFFFAOYSA-N
MW491.09 g/mol
LogP4.10
Rot. Bonds10

About 2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine

2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine (PubChem CID 176899861) has the molecular formula C13H19Br2FN3O4P and a molecular weight of 491.09 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine
PubChem CID176899861
Molecular FormulaC13H19Br2FN3O4P
Molecular Weight491.09 g/mol
Exact Mass488.95
IUPAC Name2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine
SMILESCC(Br)CNP(=O)(NCC(C)Br)OCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19Br2FN3O4P/c1-9(14)6-17-24(22,18-7-10(2)15)23-8-11-3-4-13(19(20)21)12(16)5-11/h3-5,9-10H,6-8H2,1-2H3,(H2,17,18,22)
InChIKeyVAEUSZYVCVXCHE-UHFFFAOYSA-N
XLogP4.10
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.09
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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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Related Compounds

1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 107152443
4-[(3-bromophenyl)methoxymethyl]-2-fluoro-1-nitrobenzene
CID 82824688
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine
CID 112754433
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
2-fluoro-4-[(3-fluoro-4-nitrophenoxy)methyl]-1-methoxybenzene
CID 78978484
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 114672194
1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine
CID 166057378

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine?
The IUPAC name of 2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine (CID 176899861) is 2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine.
What is the SMILES notation for 2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine?
The canonical SMILES for 2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine is CC(Br)CNP(=O)(NCC(C)Br)OCc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine?
The InChIKey is VAEUSZYVCVXCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2FN3O4P/c1-9(14)6-17-24(22,18-7-10(2)15)23-8-11-3-4-13(19(20)21)12(16)5-11/h3-5,9-10H,6-8H2,1-2H3,(H2,17,18,22).
What are the key properties of 2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine?
2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine has a molecular weight of 491.09 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromopropylamino)-[(3-fluoro-4-nitrophenyl)methoxy]phosphoryl]propan-1-amine is sourced from PubChem (CID 176899861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).