N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine

C11H19BrN3O5P — CID 58463582

IUPACN-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
SMILESCCCNP(=O)(NCCBr)OC(C)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H19BrN3O5P/c1-3-7-13-21(18,14-8-6-12)20-9(2)10-4-5-11(19-10)15(16)17/h4-5,9H,3,6-8H2,1-2H3,(H2,13,14,18)
InChIKeyDFOUXNBYYCKHIY-UHFFFAOYSA-N
MW384.17 g/mol
LogP3.36
Rot. Bonds10

About N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine

N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine (PubChem CID 58463582) has the molecular formula C11H19BrN3O5P and a molecular weight of 384.17 g/mol. Its IUPAC name is N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
PubChem CID58463582
Molecular FormulaC11H19BrN3O5P
Molecular Weight384.17 g/mol
Exact Mass383.02
IUPAC NameN-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
SMILESCCCNP(=O)(NCCBr)OC(C)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H19BrN3O5P/c1-3-7-13-21(18,14-8-6-12)20-9(2)10-4-5-11(19-10)15(16)17/h4-5,9H,3,6-8H2,1-2H3,(H2,13,14,18)
InChIKeyDFOUXNBYYCKHIY-UHFFFAOYSA-N
XLogP3.36
TPSA106.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
CID 158515456
2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine
CID 167328380
2-(1-methoxyethyl)-5-nitrofuran
CID 145237926
1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135133471
2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine
CID 143387249
N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine
CID 58463778
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran
CID 61096882
2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165095260
N-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]propan-1-amine
CID 62338618
2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran
CID 61098126
(E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine
CID 103092876
2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran
CID 63430077

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine?
The IUPAC name of N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine (CID 58463582) is N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine.
What is the SMILES notation for N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine?
The canonical SMILES for N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine is CCCNP(=O)(NCCBr)OC(C)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine?
The InChIKey is DFOUXNBYYCKHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN3O5P/c1-3-7-13-21(18,14-8-6-12)20-9(2)10-4-5-11(19-10)15(16)17/h4-5,9H,3,6-8H2,1-2H3,(H2,13,14,18).
What are the key properties of N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine?
N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine has a molecular weight of 384.17 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine is sourced from PubChem (CID 58463582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).