N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine

C15H16Br2N2O — CID 114783230

IUPACN-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine
SMILESBrc1cnc(OCCCNCc2ccccc2)c(Br)c1
InChIInChI=1S/C15H16Br2N2O/c16-13-9-14(17)15(19-11-13)20-8-4-7-18-10-12-5-2-1-3-6-12/h1-3,5-6,9,11,18H,4,7-8,10H2
InChIKeyMZQWJDWTDUGQDM-UHFFFAOYSA-N
MW400.11 g/mol
LogP4.17
Rot. Bonds7

About N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine

N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine (PubChem CID 114783230) has the molecular formula C15H16Br2N2O and a molecular weight of 400.11 g/mol. Its IUPAC name is N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine
PubChem CID114783230
Molecular FormulaC15H16Br2N2O
Molecular Weight400.11 g/mol
Exact Mass397.96
IUPAC NameN-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine
SMILESBrc1cnc(OCCCNCc2ccccc2)c(Br)c1
InChIInChI=1S/C15H16Br2N2O/c16-13-9-14(17)15(19-11-13)20-8-4-7-18-10-12-5-2-1-3-6-12/h1-3,5-6,9,11,18H,4,7-8,10H2
InChIKeyMZQWJDWTDUGQDM-UHFFFAOYSA-N
XLogP4.17
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.11
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine
CID 114783141
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine
CID 106999618
N-benzyl-4-(3-bromophenoxy)butan-1-amine
CID 2183434
3,5-dibromo-N-(3-phenoxypropyl)pyridin-2-amine
CID 113413693
N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine
CID 114783146
2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
CID 114907120
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 79710112
N-[(3-bromo-4-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 60691659
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175
N-benzyl-10-(6-bromonaphthalen-2-yl)oxydecan-1-amine;hydrochloride
CID 10229043
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine?
The IUPAC name of N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine (CID 114783230) is N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine.
What is the SMILES notation for N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine?
The canonical SMILES for N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine is Brc1cnc(OCCCNCc2ccccc2)c(Br)c1.
What is the InChIKey of N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine?
The InChIKey is MZQWJDWTDUGQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N2O/c16-13-9-14(17)15(19-11-13)20-8-4-7-18-10-12-5-2-1-3-6-12/h1-3,5-6,9,11,18H,4,7-8,10H2.
What are the key properties of N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine?
N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine has a molecular weight of 400.11 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine is sourced from PubChem (CID 114783230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).