1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine

C20H20BrNOS — CID 59386620

IUPAC1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCOc1ccc(CNC(C)(c2cccs2)c2ccccc2Br)cc1
InChIInChI=1S/C20H20BrNOS/c1-20(19-8-5-13-24-19,17-6-3-4-7-18(17)21)22-14-15-9-11-16(23-2)12-10-15/h3-13,22H,14H2,1-2H3
InChIKeyHHPWAXHKYODIAZ-UHFFFAOYSA-N
MW402.36 g/mol
LogP5.57
Rot. Bonds6

About 1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine

1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 59386620) has the molecular formula C20H20BrNOS and a molecular weight of 402.36 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID59386620
Molecular FormulaC20H20BrNOS
Molecular Weight402.36 g/mol
Exact Mass401.04
IUPAC Name1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCOc1ccc(CNC(C)(c2cccs2)c2ccccc2Br)cc1
InChIInChI=1S/C20H20BrNOS/c1-20(19-8-5-13-24-19,17-6-3-4-7-18(17)21)22-14-15-9-11-16(23-2)12-10-15/h3-13,22H,14H2,1-2H3
InChIKeyHHPWAXHKYODIAZ-UHFFFAOYSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.36
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of 1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine (CID 59386620) is 1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for 1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for 1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine is COc1ccc(CNC(C)(c2cccs2)c2ccccc2Br)cc1.
What is the InChIKey of 1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is HHPWAXHKYODIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNOS/c1-20(19-8-5-13-24-19,17-6-3-4-7-18(17)21)22-14-15-9-11-16(23-2)12-10-15/h3-13,22H,14H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 402.36 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 59386620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).