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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Related Compounds

4-[2-(methylamino)cyclohexyl]oxybenzonitrile
CID 102634794
2-[(3-bromo-4-pyridinyl)oxy]-N-methylcyclohexan-1-amine
CID 102634773
3-[[2-(methylamino)cyclohexyl]oxymethyl]benzonitrile
CID 102633171
3-methyl-2-[2-(methylamino)cyclohexyl]oxybenzonitrile
CID 107111770
2-(2-bromo-4-methylphenoxy)cyclohexane-1-carbonitrile
CID 43292647
6-methyl-2-[2-(methylamino)cyclohexyl]oxypyridine-3-carbonitrile
CID 102634495
2-[(7-bromo-1,5-naphthyridin-4-yl)oxy]-N-methylcyclohexan-1-amine
CID 102634551
2-(2-fluoro-4-nitrophenoxy)-N-methylcyclohexan-1-amine
CID 102634184
trans-(1R,2R)-N-methyl-2-(4-methylphenoxy)cyclohexan-1-amine;hydrochloride
CID 24837203
3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
CID 82801378
4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile
CID 82801598
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylcyclohexan-1-amine
CID 102634203

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).