N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine

C15H17Br2NOS — CID 107742111

IUPACN-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCCc2ccsc2)c(Br)c1
InChIInChI=1S/C15H17Br2NOS/c1-2-18-9-12-7-13(16)15(14(17)8-12)19-5-3-11-4-6-20-10-11/h4,6-8,10,18H,2-3,5,9H2,1H3
InChIKeyNVWRTRMPYCOXEA-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.00
Rot. Bonds7

About N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine

N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine (PubChem CID 107742111) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine
PubChem CID107742111
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC NameN-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCCc2ccsc2)c(Br)c1
InChIInChI=1S/C15H17Br2NOS/c1-2-18-9-12-7-13(16)15(14(17)8-12)19-5-3-11-4-6-20-10-11/h4,6-8,10,18H,2-3,5,9H2,1H3
InChIKeyNVWRTRMPYCOXEA-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.18
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]ethanamine
CID 107739555
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
CID 60776937
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 107742092
(E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
CID 107739217
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine
CID 107742221
N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742220
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
CID 55163040
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65365362

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine (CID 107742111) is N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine is CCNCc1cc(Br)c(OCCc2ccsc2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine?
The InChIKey is NVWRTRMPYCOXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NOS/c1-2-18-9-12-7-13(16)15(14(17)8-12)19-5-3-11-4-6-20-10-11/h4,6-8,10,18H,2-3,5,9H2,1H3.
What are the key properties of N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine?
N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine has a molecular weight of 419.18 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 107742111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).