3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine

C13H15BrClNS — CID 170866860

IUPAC3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1c(Br)sc2ccc(Cl)cc12
InChIInChI=1S/C13H15BrClNS/c1-16(2)7-3-4-10-11-8-9(15)5-6-12(11)17-13(10)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyYWBDBZCCCCCWSY-UHFFFAOYSA-N
MW332.69 g/mol
LogP4.81
Rot. Bonds4

About 3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine

3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine (PubChem CID 170866860) has the molecular formula C13H15BrClNS and a molecular weight of 332.69 g/mol. Its IUPAC name is 3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine
PubChem CID170866860
Molecular FormulaC13H15BrClNS
Molecular Weight332.69 g/mol
Exact Mass330.98
IUPAC Name3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1c(Br)sc2ccc(Cl)cc12
InChIInChI=1S/C13H15BrClNS/c1-16(2)7-3-4-10-11-8-9(15)5-6-12(11)17-13(10)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyYWBDBZCCCCCWSY-UHFFFAOYSA-N
XLogP4.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.69
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine (CID 170866860) is 3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine is CN(C)CCCc1c(Br)sc2ccc(Cl)cc12.
What is the InChIKey of 3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is YWBDBZCCCCCWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNS/c1-16(2)7-3-4-10-11-8-9(15)5-6-12(11)17-13(10)14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine?
3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 332.69 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170866860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).