N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide

C13H15Br2N3O2 — CID 10573320

IUPACN-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide
SMILESN#CC(=O)NCCCOc1c(Br)cc(CCN)cc1Br
InChIInChI=1S/C13H15Br2N3O2/c14-10-6-9(2-3-16)7-11(15)13(10)20-5-1-4-18-12(19)8-17/h6-7H,1-5,16H2,(H,18,19)
InChIKeyVLXGYEMZRIGDRH-UHFFFAOYSA-N
MW405.09 g/mol
LogP2.12
Rot. Bonds7

About N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide

N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide (PubChem CID 10573320) has the molecular formula C13H15Br2N3O2 and a molecular weight of 405.09 g/mol. Its IUPAC name is N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide.

Molecular Properties

Compound NameN-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide
PubChem CID10573320
Molecular FormulaC13H15Br2N3O2
Molecular Weight405.09 g/mol
Exact Mass402.95
IUPAC NameN-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide
SMILESN#CC(=O)NCCCOc1c(Br)cc(CCN)cc1Br
InChIInChI=1S/C13H15Br2N3O2/c14-10-6-9(2-3-16)7-11(15)13(10)20-5-1-4-18-12(19)8-17/h6-7H,1-5,16H2,(H,18,19)
InChIKeyVLXGYEMZRIGDRH-UHFFFAOYSA-N
XLogP2.12
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide?
The IUPAC name of N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide (CID 10573320) is N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide.
What is the SMILES notation for N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide?
The canonical SMILES for N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide is N#CC(=O)NCCCOc1c(Br)cc(CCN)cc1Br.
What is the InChIKey of N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide?
The InChIKey is VLXGYEMZRIGDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3O2/c14-10-6-9(2-3-16)7-11(15)13(10)20-5-1-4-18-12(19)8-17/h6-7H,1-5,16H2,(H,18,19).
What are the key properties of N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide?
N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide has a molecular weight of 405.09 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide is sourced from PubChem (CID 10573320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).