N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine

C15H17Br2NO2S — CID 63059944

IUPACN-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCc1cc(Br)cs1
InChIInChI=1S/C15H17Br2NO2S/c1-19-6-5-18-8-11-3-2-4-14(17)15(11)20-9-13-7-12(16)10-21-13/h2-4,7,10,18H,5-6,8-9H2,1H3
InChIKeyRHTRVPCCZKCYER-UHFFFAOYSA-N
MW435.18 g/mol
LogP4.59
Rot. Bonds8

About N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine

N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine (PubChem CID 63059944) has the molecular formula C15H17Br2NO2S and a molecular weight of 435.18 g/mol. Its IUPAC name is N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
PubChem CID63059944
Molecular FormulaC15H17Br2NO2S
Molecular Weight435.18 g/mol
Exact Mass432.93
IUPAC NameN-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCc1cc(Br)cs1
InChIInChI=1S/C15H17Br2NO2S/c1-19-6-5-18-8-11-3-2-4-14(17)15(11)20-9-13-7-12(16)10-21-13/h2-4,7,10,18H,5-6,8-9H2,1H3
InChIKeyRHTRVPCCZKCYER-UHFFFAOYSA-N
XLogP4.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.18
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]ethanamine
CID 63498834
N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060308
N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058523
N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63062514
N-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63059411
N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 63059055
N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060490
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115513226
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 55147795
N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961780
N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 115955214

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine (CID 63059944) is N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(Br)c1OCc1cc(Br)cs1.
What is the InChIKey of N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The InChIKey is RHTRVPCCZKCYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO2S/c1-19-6-5-18-8-11-3-2-4-14(17)15(11)20-9-13-7-12(16)10-21-13/h2-4,7,10,18H,5-6,8-9H2,1H3.
What are the key properties of N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine?
N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine has a molecular weight of 435.18 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63059944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).