N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine

C18H22BrNO — CID 107725294

IUPACN-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Oc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C18H22BrNO/c1-4-9-20-12-15-7-5-6-8-17(15)21-16-10-13(2)18(19)14(3)11-16/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeyYSEARDOIVOYJDU-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.36
Rot. Bonds6

About N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine

N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine (PubChem CID 107725294) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
PubChem CID107725294
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Oc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C18H22BrNO/c1-4-9-20-12-15-7-5-6-8-17(15)21-16-10-13(2)18(19)14(3)11-16/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeyYSEARDOIVOYJDU-UHFFFAOYSA-N
XLogP5.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 43283843
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188
N-[[2-(2,6-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 43282629
N-[[2-(3-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283339
N-[[2-(3-ethylphenoxy)phenyl]methyl]propan-1-amine
CID 43282324
N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 43283414
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283630
N-[[4-(2-iodophenoxy)-2-methylphenyl]methyl]propan-1-amine
CID 63550729
N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 83136673
2-[2-[2-(propylaminomethyl)phenoxy]phenyl]ethanol
CID 107712993
N-[[2-(2,5-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282683
N-[[2-(3,5-dimethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314214

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine (CID 107725294) is N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccccc1Oc1cc(C)c(Br)c(C)c1.
What is the InChIKey of N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is YSEARDOIVOYJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-4-9-20-12-15-7-5-6-8-17(15)21-16-10-13(2)18(19)14(3)11-16/h5-8,10-11,20H,4,9,12H2,1-3H3.
What are the key properties of N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine?
N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107725294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).