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

C14H22BrNOS — CID 55094344

IUPAC2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol
SMILESCN(Cc1cc(Br)cs1)CC1CCCCCC1O
InChIInChI=1S/C14H22BrNOS/c1-16(9-13-7-12(15)10-18-13)8-11-5-3-2-4-6-14(11)17/h7,10-11,14,17H,2-6,8-9H2,1H3
InChIKeyALFOLWGQFKZZAX-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.88
Rot. Bonds4

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

2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol (PubChem CID 55094344) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol
PubChem CID55094344
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol
SMILESCN(Cc1cc(Br)cs1)CC1CCCCCC1O
InChIInChI=1S/C14H22BrNOS/c1-16(9-13-7-12(15)10-18-13)8-11-5-3-2-4-6-14(11)17/h7,10-11,14,17H,2-6,8-9H2,1H3
InChIKeyALFOLWGQFKZZAX-UHFFFAOYSA-N
XLogP3.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol?
The IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol (CID 55094344) is 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol?
The canonical SMILES for 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol is CN(Cc1cc(Br)cs1)CC1CCCCCC1O.
What is the InChIKey of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol?
The InChIKey is ALFOLWGQFKZZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-16(9-13-7-12(15)10-18-13)8-11-5-3-2-4-6-14(11)17/h7,10-11,14,17H,2-6,8-9H2,1H3.
What are the key properties of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol?
2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol has a molecular weight of 332.31 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 55094344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).