N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine

C16H20BrNO2S — CID 43491679

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)s1)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C16H20BrNO2S/c1-5-18-16(15-7-6-10(2)21-15)11-8-13(19-3)14(20-4)9-12(11)17/h6-9,16,18H,5H2,1-4H3
InChIKeyNEXOAXPFYMAPAU-UHFFFAOYSA-N
MW370.31 g/mol
LogP4.54
Rot. Bonds6

About N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine

N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 43491679) has the molecular formula C16H20BrNO2S and a molecular weight of 370.31 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID43491679
Molecular FormulaC16H20BrNO2S
Molecular Weight370.31 g/mol
Exact Mass369.04
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)s1)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C16H20BrNO2S/c1-5-18-16(15-7-6-10(2)21-15)11-8-13(19-3)14(20-4)9-12(11)17/h6-9,16,18H,5H2,1-4H3
InChIKeyNEXOAXPFYMAPAU-UHFFFAOYSA-N
XLogP4.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,5-dibromophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 43489620
N-[(2,4-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 43488164
N-[(2-bromo-4,5-dimethoxyphenyl)-phenylmethyl]ethanamine
CID 43491687
2-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 105057371
N-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]ethanamine
CID 43490698
N-[(2-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 81109636
N-[(2,5-dibromo-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 81473406
N-[(4-bromo-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 115368910
N-[(5-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 43492175
N-[[2-(2-methoxyethoxy)phenyl]-(5-methylthiophen-2-yl)methyl]ethanamine
CID 105035372
N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 103394718
N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 43494050

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine (CID 43491679) is N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(C)s1)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is NEXOAXPFYMAPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2S/c1-5-18-16(15-7-6-10(2)21-15)11-8-13(19-3)14(20-4)9-12(11)17/h6-9,16,18H,5H2,1-4H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 370.31 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 43491679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).