N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine

C15H21Br2NO2 — CID 81473205

IUPACN-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(C)cc1Br)C1COCCO1
InChIInChI=1S/C15H21Br2NO2/c1-3-4-18-15(14-9-19-5-6-20-14)11-8-12(16)10(2)7-13(11)17/h7-8,14-15,18H,3-6,9H2,1-2H3
InChIKeyFBIYQAFYUGGHKP-UHFFFAOYSA-N
MW407.15 g/mol
LogP3.98
Rot. Bonds5

About N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine

N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (PubChem CID 81473205) has the molecular formula C15H21Br2NO2 and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
PubChem CID81473205
Molecular FormulaC15H21Br2NO2
Molecular Weight407.15 g/mol
Exact Mass404.99
IUPAC NameN-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(C)cc1Br)C1COCCO1
InChIInChI=1S/C15H21Br2NO2/c1-3-4-18-15(14-9-19-5-6-20-14)11-8-12(16)10(2)7-13(11)17/h7-8,14-15,18H,3-6,9H2,1-2H3
InChIKeyFBIYQAFYUGGHKP-UHFFFAOYSA-N
XLogP3.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 65352236
N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
CID 105032985
N-[cyclopropyl-(2,5-dibromo-4-methylphenyl)methyl]propan-1-amine
CID 81474265
2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane
CID 81472980
N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 114825362
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 106764367
N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 79747032
N-[1,4-dioxan-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 65352691
N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 115867535
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105042381
N-[(2,5-dibromo-4-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 81473120
N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 105045384

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (CID 81473205) is N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(C)cc1Br)C1COCCO1.
What is the InChIKey of N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The InChIKey is FBIYQAFYUGGHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO2/c1-3-4-18-15(14-9-19-5-6-20-14)11-8-12(16)10(2)7-13(11)17/h7-8,14-15,18H,3-6,9H2,1-2H3.
What are the key properties of N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine has a molecular weight of 407.15 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 81473205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).