1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile

C16H20BrNO — CID 65414927

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(CCOc2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrNO/c1-2-13-6-7-16(11-13,12-18)8-9-19-15-5-3-4-14(17)10-15/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyJPUOYLVGPLVVNY-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.94
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile

1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile (PubChem CID 65414927) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile
PubChem CID65414927
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(CCOc2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrNO/c1-2-13-6-7-16(11-13,12-18)8-9-19-15-5-3-4-14(17)10-15/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyJPUOYLVGPLVVNY-UHFFFAOYSA-N
XLogP4.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile
CID 65403270
1-[2-(3-bromophenoxy)ethyl]cyclopentane-1-carbonitrile
CID 65376174
1-[(3-bromo-5-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79711393
1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79130290
3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile
CID 65401453
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65415116
1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 65402118
N-[2-(3-bromophenoxy)ethyl]-3-ethylcyclohexan-1-amine
CID 64742220
3-[2-(3-bromophenoxy)ethyl]-3-propylazetidine
CID 79451126
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
1-(chloromethyl)-3-ethylcyclopentane-1-carbonitrile
CID 130559183
1-[2-(3-bromophenoxy)ethyl]cyclohexan-1-amine
CID 28918025

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile (CID 65414927) is 1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile is CCC1CCC(C#N)(CCOc2cccc(Br)c2)C1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile?
The InChIKey is JPUOYLVGPLVVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-2-13-6-7-16(11-13,12-18)8-9-19-15-5-3-4-14(17)10-15/h3-5,10,13H,2,6-9,11H2,1H3.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile?
1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile has a molecular weight of 322.25 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 65414927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).