1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine

C16H21BrN2S — CID 80727647

IUPAC1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(CN(C)Cc2cccc(Br)c2)c(C)s1
InChIInChI=1S/C16H21BrN2S/c1-12-14(8-16(20-12)9-18-2)11-19(3)10-13-5-4-6-15(17)7-13/h4-8,18H,9-11H2,1-3H3
InChIKeyAYGUFVOHYGZAGF-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.17
Rot. Bonds6

About 1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine

1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine (PubChem CID 80727647) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
PubChem CID80727647
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(CN(C)Cc2cccc(Br)c2)c(C)s1
InChIInChI=1S/C16H21BrN2S/c1-12-14(8-16(20-12)9-18-2)11-19(3)10-13-5-4-6-15(17)7-13/h4-8,18H,9-11H2,1-3H3
InChIKeyAYGUFVOHYGZAGF-UHFFFAOYSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[5-methyl-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]thiophen-2-yl]methanamine
CID 80727302
1-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
CID 80728155
1-[4-[[(2-chlorophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
CID 80727440
1-[5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methylfuran-3-yl]-N-methylmethanamine
CID 62462530
4-fluoro-N-methyl-N-[[2-methyl-5-(methylaminomethyl)thiophen-3-yl]methyl]aniline
CID 80727150
1-(3-bromophenyl)-N-methyl-N-(thiophen-2-ylmethyl)methanamine
CID 60646316
N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline
CID 62134209
N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine
CID 80721333
N-[[5-methyl-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]thiophen-2-yl]methyl]ethanamine
CID 80720043
N-[[5-methyl-4-[[methyl(pyridin-4-ylmethyl)amino]methyl]thiophen-2-yl]methyl]propan-2-amine
CID 80720176
1-[(3-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416066
N-[[3-[[(3-bromophenyl)methyl-methylamino]methyl]furan-2-yl]methyl]cyclopropanamine
CID 62463416

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine (CID 80727647) is 1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine is CNCc1cc(CN(C)Cc2cccc(Br)c2)c(C)s1.
What is the InChIKey of 1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The InChIKey is AYGUFVOHYGZAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-12-14(8-16(20-12)9-18-2)11-19(3)10-13-5-4-6-15(17)7-13/h4-8,18H,9-11H2,1-3H3.
What are the key properties of 1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine has a molecular weight of 353.33 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3-bromophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 80727647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).