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

C15H17Br2NO2S — CID 63062514

IUPACN-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCc2cc(Br)cs2)c(Br)c1
InChIInChI=1S/C15H17Br2NO2S/c1-19-5-4-18-8-11-2-3-15(14(17)6-11)20-9-13-7-12(16)10-21-13/h2-3,6-7,10,18H,4-5,8-9H2,1H3
InChIKeyMHMBHNPSJDUAAP-UHFFFAOYSA-N
MW435.18 g/mol
LogP4.59
Rot. Bonds8

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

N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine (PubChem CID 63062514) has the molecular formula C15H17Br2NO2S and a molecular weight of 435.18 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
PubChem CID63062514
Molecular FormulaC15H17Br2NO2S
Molecular Weight435.18 g/mol
Exact Mass432.93
IUPAC NameN-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCc2cc(Br)cs2)c(Br)c1
InChIInChI=1S/C15H17Br2NO2S/c1-19-5-4-18-8-11-2-3-15(14(17)6-11)20-9-13-7-12(16)10-21-13/h2-3,6-7,10,18H,4-5,8-9H2,1H3
InChIKeyMHMBHNPSJDUAAP-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-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
CID 55147198
N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63059944
[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methanamine
CID 63045122
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63062515
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63486006
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine
CID 115942254
1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422163
N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 63046724
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylpropanamide
CID 63061667
N-[(4-bromothiophen-2-yl)methyl]-5-[(2-methoxyethylamino)methyl]-N-methylpyridin-2-amine
CID 80632198

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine (CID 63062514) is N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(OCc2cc(Br)cs2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine?
The InChIKey is MHMBHNPSJDUAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO2S/c1-19-5-4-18-8-11-2-3-15(14(17)6-11)20-9-13-7-12(16)10-21-13/h2-3,6-7,10,18H,4-5,8-9H2,1H3.
What are the key properties of N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine?
N-[[3-bromo-4-[(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-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63062514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).