3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile

C14H17BrN2O — CID 102634370

IUPAC3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile
SMILESCNC1CCCCC1Oc1ccc(C#N)cc1Br
InChIInChI=1S/C14H17BrN2O/c1-17-12-4-2-3-5-14(12)18-13-7-6-10(9-16)8-11(13)15/h6-8,12,14,17H,2-5H2,1H3
InChIKeyQKRKJNZMYDPEIT-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.23
Rot. Bonds3

About 3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile

3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile (PubChem CID 102634370) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile
PubChem CID102634370
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile
SMILESCNC1CCCCC1Oc1ccc(C#N)cc1Br
InChIInChI=1S/C14H17BrN2O/c1-17-12-4-2-3-5-14(12)18-13-7-6-10(9-16)8-11(13)15/h6-8,12,14,17H,2-5H2,1H3
InChIKeyQKRKJNZMYDPEIT-UHFFFAOYSA-N
XLogP3.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile?
The IUPAC name of 3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile (CID 102634370) is 3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile.
What is the SMILES notation for 3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile?
The canonical SMILES for 3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile is CNC1CCCCC1Oc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile?
The InChIKey is QKRKJNZMYDPEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-17-12-4-2-3-5-14(12)18-13-7-6-10(9-16)8-11(13)15/h6-8,12,14,17H,2-5H2,1H3.
What are the key properties of 3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile?
3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 102634370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).