1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol

C13H20BrNOS — CID 60971273

IUPAC1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol
SMILESOC1(CNCc2cc(Br)cs2)CCCCCC1
InChIInChI=1S/C13H20BrNOS/c14-11-7-12(17-9-11)8-15-10-13(16)5-3-1-2-4-6-13/h7,9,15-16H,1-6,8,10H2
InChIKeyBQSJIZWENBQRNE-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.69
Rot. Bonds4

About 1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol

1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol (PubChem CID 60971273) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol
PubChem CID60971273
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol
SMILESOC1(CNCc2cc(Br)cs2)CCCCCC1
InChIInChI=1S/C13H20BrNOS/c14-11-7-12(17-9-11)8-15-10-13(16)5-3-1-2-4-6-13/h7,9,15-16H,1-6,8,10H2
InChIKeyBQSJIZWENBQRNE-UHFFFAOYSA-N
XLogP3.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol (CID 60971273) is 1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol is OC1(CNCc2cc(Br)cs2)CCCCCC1.
What is the InChIKey of 1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol?
The InChIKey is BQSJIZWENBQRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c14-11-7-12(17-9-11)8-15-10-13(16)5-3-1-2-4-6-13/h7,9,15-16H,1-6,8,10H2.
What are the key properties of 1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol?
1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol has a molecular weight of 318.28 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-bromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 60971273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).