N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine

C17H20BrNO — CID 107285188

IUPACN-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Oc1cc(Br)ccc1C
InChIInChI=1S/C17H20BrNO/c1-3-10-19-12-14-6-4-5-7-16(14)20-17-11-15(18)9-8-13(17)2/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyLTBPBOHDRWFOLF-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.05
Rot. Bonds6

About N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine

N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine (PubChem CID 107285188) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
PubChem CID107285188
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Oc1cc(Br)ccc1C
InChIInChI=1S/C17H20BrNO/c1-3-10-19-12-14-6-4-5-7-16(14)20-17-11-15(18)9-8-13(17)2/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyLTBPBOHDRWFOLF-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.05
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-(5-bromo-2-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107285197
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283630
N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 107725294
N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 63552404
N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283161
N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 43283414
N-[[2-(2,6-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 43282629
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406443
N-[[2-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 43283843
N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 107285167
N-[[2-(5-fluoro-2-methylphenoxy)phenyl]methyl]ethanamine
CID 102990039

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine (CID 107285188) is N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccccc1Oc1cc(Br)ccc1C.
What is the InChIKey of N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is LTBPBOHDRWFOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-10-19-12-14-6-4-5-7-16(14)20-17-11-15(18)9-8-13(17)2/h4-9,11,19H,3,10,12H2,1-2H3.
What are the key properties of N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine?
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 334.26 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107285188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).