1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine

C14H16BrNOS — CID 80728966

IUPAC1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(COc2ccc(Br)cc2)c(C)s1
InChIInChI=1S/C14H16BrNOS/c1-10-11(7-14(18-10)8-16-2)9-17-13-5-3-12(15)4-6-13/h3-7,16H,8-9H2,1-2H3
InChIKeyMOVOVQUPBGFDHK-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.12
Rot. Bonds5

About 1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine

1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine (PubChem CID 80728966) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
PubChem CID80728966
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(COc2ccc(Br)cc2)c(C)s1
InChIInChI=1S/C14H16BrNOS/c1-10-11(7-14(18-10)8-16-2)9-17-13-5-3-12(15)4-6-13/h3-7,16H,8-9H2,1-2H3
InChIKeyMOVOVQUPBGFDHK-UHFFFAOYSA-N
XLogP4.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine (CID 80728966) is 1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine is CNCc1cc(COc2ccc(Br)cc2)c(C)s1.
What is the InChIKey of 1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The InChIKey is MOVOVQUPBGFDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-10-11(7-14(18-10)8-16-2)9-17-13-5-3-12(15)4-6-13/h3-7,16H,8-9H2,1-2H3.
What are the key properties of 1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine has a molecular weight of 326.26 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 80728966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).