N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine

C15H18BrNOS — CID 63046724

IUPACN-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2ccsc2)c(Br)c1
InChIInChI=1S/C15H18BrNOS/c1-2-6-17-9-12-3-4-15(14(16)8-12)18-10-13-5-7-19-11-13/h3-5,7-8,11,17H,2,6,9-10H2,1H3
InChIKeyKUSSOEQIMDCXSX-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.59
Rot. Bonds7

About N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine

N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine (PubChem CID 63046724) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
PubChem CID63046724
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC NameN-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2ccsc2)c(Br)c1
InChIInChI=1S/C15H18BrNOS/c1-2-6-17-9-12-3-4-15(14(16)8-12)18-10-13-5-7-19-11-13/h3-5,7-8,11,17H,2,6,9-10H2,1H3
InChIKeyKUSSOEQIMDCXSX-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.59
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-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60882782
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17056969
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670
N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 102772693
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
N-[[3-bromo-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63062514
N-[[3-bromo-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine
CID 63046381

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine (CID 63046724) is N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCc2ccsc2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is KUSSOEQIMDCXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-2-6-17-9-12-3-4-15(14(16)8-12)18-10-13-5-7-19-11-13/h3-5,7-8,11,17H,2,6,9-10H2,1H3.
What are the key properties of N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 340.29 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63046724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).