N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine

C16H19Br2NOS — CID 107961353

IUPACN-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine
SMILESCCCOc1ccc(C(NCC)c2csc(Br)c2)cc1Br
InChIInChI=1S/C16H19Br2NOS/c1-3-7-20-14-6-5-11(8-13(14)17)16(19-4-2)12-9-15(18)21-10-12/h5-6,8-10,16,19H,3-4,7H2,1-2H3
InChIKeyBNXLGADLVFHZSM-UHFFFAOYSA-N
MW433.21 g/mol
LogP5.76
Rot. Bonds7

About N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine

N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine (PubChem CID 107961353) has the molecular formula C16H19Br2NOS and a molecular weight of 433.21 g/mol. Its IUPAC name is N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine
PubChem CID107961353
Molecular FormulaC16H19Br2NOS
Molecular Weight433.21 g/mol
Exact Mass430.96
IUPAC NameN-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine
SMILESCCCOc1ccc(C(NCC)c2csc(Br)c2)cc1Br
InChIInChI=1S/C16H19Br2NOS/c1-3-7-20-14-6-5-11(8-13(14)17)16(19-4-2)12-9-15(18)21-10-12/h5-6,8-10,16,19H,3-4,7H2,1-2H3
InChIKeyBNXLGADLVFHZSM-UHFFFAOYSA-N
XLogP5.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.21
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine
CID 104658044
1-(5-bromothiophen-3-yl)-N-methyl-1-(4-propoxyphenyl)methanamine
CID 105144257
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]-thiophen-2-ylmethyl]ethanamine
CID 104658274
N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 104657751
1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
CID 104658048
N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 105144437
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
N-[(3-bromo-4-methoxyphenyl)-pyridin-4-ylmethyl]ethanamine
CID 43487751
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481
N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 107291929
N-[(3-bromo-4-methoxyphenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487806
N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212535

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine (CID 107961353) is N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine is CCCOc1ccc(C(NCC)c2csc(Br)c2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine?
The InChIKey is BNXLGADLVFHZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NOS/c1-3-7-20-14-6-5-11(8-13(14)17)16(19-4-2)12-9-15(18)21-10-12/h5-6,8-10,16,19H,3-4,7H2,1-2H3.
What are the key properties of N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine?
N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine has a molecular weight of 433.21 g/mol, XLogP of 5.76, 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-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107961353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).