2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile

C16H20Br2N2O — CID 107742469

IUPAC2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESCCCNCc1cc(Br)c(OCC2(CC#N)CC2)c(Br)c1
InChIInChI=1S/C16H20Br2N2O/c1-2-7-20-10-12-8-13(17)15(14(18)9-12)21-11-16(3-4-16)5-6-19/h8-9,20H,2-5,7,10-11H2,1H3
InChIKeyOYFRABGEQBKVOK-UHFFFAOYSA-N
MW416.16 g/mol
LogP4.78
Rot. Bonds8

About 2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 107742469) has the molecular formula C16H20Br2N2O and a molecular weight of 416.16 g/mol. Its IUPAC name is 2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID107742469
Molecular FormulaC16H20Br2N2O
Molecular Weight416.16 g/mol
Exact Mass413.99
IUPAC Name2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESCCCNCc1cc(Br)c(OCC2(CC#N)CC2)c(Br)c1
InChIInChI=1S/C16H20Br2N2O/c1-2-7-20-10-12-8-13(17)15(14(18)9-12)21-11-16(3-4-16)5-6-19/h8-9,20H,2-5,7,10-11H2,1H3
InChIKeyOYFRABGEQBKVOK-UHFFFAOYSA-N
XLogP4.78
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.16
LogP ≤ 54.78
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

5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65480128
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 107744697
N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
CID 107742293
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
CID 107742555
N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine
CID 107742590
2-[1-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]cyclopropyl]acetonitrile
CID 65496090
N-[[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742281
N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 107742316

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile (CID 107742469) is 2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile is CCCNCc1cc(Br)c(OCC2(CC#N)CC2)c(Br)c1.
What is the InChIKey of 2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is OYFRABGEQBKVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N2O/c1-2-7-20-10-12-8-13(17)15(14(18)9-12)21-11-16(3-4-16)5-6-19/h8-9,20H,2-5,7,10-11H2,1H3.
What are the key properties of 2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 416.16 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 107742469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).