N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine

C16H19Br2NOS — CID 63454441

IUPACN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
SMILESCCOc1c(Br)cc(Br)cc1CNC(C)c1ccc(C)s1
InChIInChI=1S/C16H19Br2NOS/c1-4-20-16-12(7-13(17)8-14(16)18)9-19-11(3)15-6-5-10(2)21-15/h5-8,11,19H,4,9H2,1-3H3
InChIKeyJZOVQBXNXXKSFV-UHFFFAOYSA-N
MW433.21 g/mol
LogP5.83
Rot. Bonds6

About N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine (PubChem CID 63454441) has the molecular formula C16H19Br2NOS and a molecular weight of 433.21 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
PubChem CID63454441
Molecular FormulaC16H19Br2NOS
Molecular Weight433.21 g/mol
Exact Mass430.96
IUPAC NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
SMILESCCOc1c(Br)cc(Br)cc1CNC(C)c1ccc(C)s1
InChIInChI=1S/C16H19Br2NOS/c1-4-20-16-12(7-13(17)8-14(16)18)9-19-11(3)15-6-5-10(2)21-15/h5-8,11,19H,4,9H2,1-3H3
InChIKeyJZOVQBXNXXKSFV-UHFFFAOYSA-N
XLogP5.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.21
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 54953144
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156221
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile
CID 62648012
N-ethyl-1-(5-methylthiophen-2-yl)ethanamine
CID 24705103
2,6-dibromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 107597573
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylaniline
CID 43766092
N-[(2,5-dichlorophenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 65316176
1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine
CID 82710582

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine?
The IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine (CID 63454441) is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine?
The canonical SMILES for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine is CCOc1c(Br)cc(Br)cc1CNC(C)c1ccc(C)s1.
What is the InChIKey of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine?
The InChIKey is JZOVQBXNXXKSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NOS/c1-4-20-16-12(7-13(17)8-14(16)18)9-19-11(3)15-6-5-10(2)21-15/h5-8,11,19H,4,9H2,1-3H3.
What are the key properties of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine?
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine has a molecular weight of 433.21 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 63454441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).