methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate

C15H22Br2N2O3 — CID 10789141

IUPACmethyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1cc(Br)c(OCCCN(C)C)c(Br)c1
InChIInChI=1S/C15H22Br2N2O3/c1-19(2)7-4-8-22-14-12(16)9-11(10-13(14)17)5-6-18-15(20)21-3/h9-10H,4-8H2,1-3H3,(H,18,20)
InChIKeyJDJDJZOZXACFJD-UHFFFAOYSA-N
MW438.16 g/mol
LogP3.44
Rot. Bonds8

About methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate

methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate (PubChem CID 10789141) has the molecular formula C15H22Br2N2O3 and a molecular weight of 438.16 g/mol. Its IUPAC name is methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate
PubChem CID10789141
Molecular FormulaC15H22Br2N2O3
Molecular Weight438.16 g/mol
Exact Mass436.00
IUPAC Namemethyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1cc(Br)c(OCCCN(C)C)c(Br)c1
InChIInChI=1S/C15H22Br2N2O3/c1-19(2)7-4-8-22-14-12(16)9-11(10-13(14)17)5-6-18-15(20)21-3/h9-10H,4-8H2,1-3H3,(H,18,20)
InChIKeyJDJDJZOZXACFJD-UHFFFAOYSA-N
XLogP3.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate (CID 10789141) is methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate is COC(=O)NCCc1cc(Br)c(OCCCN(C)C)c(Br)c1.
What is the InChIKey of methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate?
The InChIKey is JDJDJZOZXACFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N2O3/c1-19(2)7-4-8-22-14-12(16)9-11(10-13(14)17)5-6-18-15(20)21-3/h9-10H,4-8H2,1-3H3,(H,18,20).
What are the key properties of methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate?
methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate has a molecular weight of 438.16 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 10789141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).