N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine

C16H20BrNOS — CID 107559225

IUPACN-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COc2ccc(Br)c(C)c2)s1
InChIInChI=1S/C16H20BrNOS/c1-3-8-18-10-14-5-6-15(20-14)11-19-13-4-7-16(17)12(2)9-13/h4-7,9,18H,3,8,10-11H2,1-2H3
InChIKeyBGXHWONVKBAWON-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.90
Rot. Bonds7

About N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine

N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine (PubChem CID 107559225) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine
PubChem CID107559225
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COc2ccc(Br)c(C)c2)s1
InChIInChI=1S/C16H20BrNOS/c1-3-8-18-10-14-5-6-15(20-14)11-19-13-4-7-16(17)12(2)9-13/h4-7,9,18H,3,8,10-11H2,1-2H3
InChIKeyBGXHWONVKBAWON-UHFFFAOYSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.90
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

N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 83138173
N-[[5-[(5-bromo-3-pyridinyl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 107558967
N-[[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558683
N-[[5-(methoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558011
1-[5-[(4-bromo-3,5-dimethylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107726394
N-[[5-(propoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558267
4-[(4-bromo-3-methylphenoxy)methyl]-N-propylpyridin-2-amine
CID 83140667
N-[[3-[(3,4-dimethylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 63496452
1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 83133948
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
N-[[5-[(4-ethylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine
CID 107558453
N-[[5-(2,5-dibromophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 55187278

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine (CID 107559225) is N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine is CCCNCc1ccc(COc2ccc(Br)c(C)c2)s1.
What is the InChIKey of N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is BGXHWONVKBAWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-3-8-18-10-14-5-6-15(20-14)11-19-13-4-7-16(17)12(2)9-13/h4-7,9,18H,3,8,10-11H2,1-2H3.
What are the key properties of N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine?
N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 354.31 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 107559225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).