2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile

C13H15BrN2O — CID 90018451

IUPAC2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile
SMILESN#Cc1cc(OCC2CCNCC2)ccc1Br
InChIInChI=1S/C13H15BrN2O/c14-13-2-1-12(7-11(13)8-15)17-9-10-3-5-16-6-4-10/h1-2,7,10,16H,3-6,9H2
InChIKeyMBMUMNFRLRPYFI-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.70
Rot. Bonds3

About 2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile

2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile (PubChem CID 90018451) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile
PubChem CID90018451
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile
SMILESN#Cc1cc(OCC2CCNCC2)ccc1Br
InChIInChI=1S/C13H15BrN2O/c14-13-2-1-12(7-11(13)8-15)17-9-10-3-5-16-6-4-10/h1-2,7,10,16H,3-6,9H2
InChIKeyMBMUMNFRLRPYFI-UHFFFAOYSA-N
XLogP2.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(piperidin-4-ylmethoxy)benzonitrile
CID 10560682
2-bromo-4-(cyclopentylmethoxy)benzonitrile
CID 107277070
5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile
CID 90017560
5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid
CID 90017559
4-[(3,4-difluorophenoxy)methyl]piperidine
CID 17178047
4-[(3,4-dimethylphenoxy)methyl]piperidine;hydrochloride
CID 56831093
2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile
CID 126695840
2-bromo-5-(piperidin-4-ylmethoxy)pyridine;hydrochloride
CID 118109642
4-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
CID 23724366
3-(piperidin-4-ylmethoxy)aniline
CID 89233329
4-[(3-chlorophenoxy)methyl]piperidine
CID 26191052
2-bromo-4-(piperidin-2-ylmethoxy)benzonitrile
CID 107281541

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile?
The IUPAC name of 2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile (CID 90018451) is 2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile?
The canonical SMILES for 2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile is N#Cc1cc(OCC2CCNCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile?
The InChIKey is MBMUMNFRLRPYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-13-2-1-12(7-11(13)8-15)17-9-10-3-5-16-6-4-10/h1-2,7,10,16H,3-6,9H2.
What are the key properties of 2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile?
2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile is sourced from PubChem (CID 90018451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).