1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine

C17H22BrNS — CID 79981150

IUPAC1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine
SMILESCCc1ccc(CC)c(C(NC)c2cc(C)c(Br)s2)c1
InChIInChI=1S/C17H22BrNS/c1-5-12-7-8-13(6-2)14(10-12)16(19-4)15-9-11(3)17(18)20-15/h7-10,16,19H,5-6H2,1-4H3
InChIKeyQAXKMJWOYMRXCP-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.25
Rot. Bonds5

About 1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine

1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine (PubChem CID 79981150) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine
PubChem CID79981150
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine
SMILESCCc1ccc(CC)c(C(NC)c2cc(C)c(Br)s2)c1
InChIInChI=1S/C17H22BrNS/c1-5-12-7-8-13(6-2)14(10-12)16(19-4)15-9-11(3)17(18)20-15/h7-10,16,19H,5-6H2,1-4H3
InChIKeyQAXKMJWOYMRXCP-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine (CID 79981150) is 1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine is CCc1ccc(CC)c(C(NC)c2cc(C)c(Br)s2)c1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine?
The InChIKey is QAXKMJWOYMRXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-5-12-7-8-13(6-2)14(10-12)16(19-4)15-9-11(3)17(18)20-15/h7-10,16,19H,5-6H2,1-4H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine?
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine has a molecular weight of 352.34 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine is sourced from PubChem (CID 79981150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).