N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine

C16H23BrN2S2 — CID 80721333

IUPACN-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine
SMILESCc1sc(CNC(C)C)cc1CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H23BrN2S2/c1-11(2)18-7-15-5-13(12(3)21-15)8-19(4)9-16-6-14(17)10-20-16/h5-6,10-11,18H,7-9H2,1-4H3
InChIKeyINOMDHAJFQFEDZ-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.01
Rot. Bonds7

About N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine

N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine (PubChem CID 80721333) has the molecular formula C16H23BrN2S2 and a molecular weight of 387.41 g/mol. Its IUPAC name is N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine
PubChem CID80721333
Molecular FormulaC16H23BrN2S2
Molecular Weight387.41 g/mol
Exact Mass386.05
IUPAC NameN-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine
SMILESCc1sc(CNC(C)C)cc1CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H23BrN2S2/c1-11(2)18-7-15-5-13(12(3)21-15)8-19(4)9-16-6-14(17)10-20-16/h5-6,10-11,18H,7-9H2,1-4H3
InChIKeyINOMDHAJFQFEDZ-UHFFFAOYSA-N
XLogP5.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine (CID 80721333) is N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine is Cc1sc(CNC(C)C)cc1CN(C)Cc1cc(Br)cs1.
What is the InChIKey of N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine?
The InChIKey is INOMDHAJFQFEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2S2/c1-11(2)18-7-15-5-13(12(3)21-15)8-19(4)9-16-6-14(17)10-20-16/h5-6,10-11,18H,7-9H2,1-4H3.
What are the key properties of N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine?
N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine has a molecular weight of 387.41 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 80721333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).