N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine

C17H25Br2NO — CID 107742151

IUPACN-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OC2CC(C)CC(C)C2)c(Br)c1
InChIInChI=1S/C17H25Br2NO/c1-4-20-10-13-8-15(18)17(16(19)9-13)21-14-6-11(2)5-12(3)7-14/h8-9,11-12,14,20H,4-7,10H2,1-3H3
InChIKeyXOZJJAHXOIOHGI-UHFFFAOYSA-N
MW419.20 g/mol
LogP5.52
Rot. Bonds5

About N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine

N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine (PubChem CID 107742151) has the molecular formula C17H25Br2NO and a molecular weight of 419.20 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
PubChem CID107742151
Molecular FormulaC17H25Br2NO
Molecular Weight419.20 g/mol
Exact Mass417.03
IUPAC NameN-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OC2CC(C)CC(C)C2)c(Br)c1
InChIInChI=1S/C17H25Br2NO/c1-4-20-10-13-8-15(18)17(16(19)9-13)21-14-6-11(2)5-12(3)7-14/h8-9,11-12,14,20H,4-7,10H2,1-3H3
InChIKeyXOZJJAHXOIOHGI-UHFFFAOYSA-N
XLogP5.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.20
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine
CID 107742118
N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 107742316
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 107742092
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411813
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63463735
N-[[3-bromo-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64737947
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464064
N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine
CID 107742249
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[(4-bromonaphthalen-2-yl)methyl]ethanamine
CID 54171502
N-[[5-(3,5-dimethylcyclohexyl)oxypyrazin-2-yl]methyl]ethanamine
CID 107382222

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine (CID 107742151) is N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine is CCNCc1cc(Br)c(OC2CC(C)CC(C)C2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine?
The InChIKey is XOZJJAHXOIOHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br2NO/c1-4-20-10-13-8-15(18)17(16(19)9-13)21-14-6-11(2)5-12(3)7-14/h8-9,11-12,14,20H,4-7,10H2,1-3H3.
What are the key properties of N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine?
N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine has a molecular weight of 419.20 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine is sourced from PubChem (CID 107742151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).