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

C13H15BrN2O — CID 90017560

IUPAC5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1OCC1CCNCC1
InChIInChI=1S/C13H15BrN2O/c14-12-1-2-13(11(7-12)8-15)17-9-10-3-5-16-6-4-10/h1-2,7,10,16H,3-6,9H2
InChIKeyIOWWJQOEIMDRKP-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.70
Rot. Bonds3

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

5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile (PubChem CID 90017560) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile
PubChem CID90017560
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1OCC1CCNCC1
InChIInChI=1S/C13H15BrN2O/c14-12-1-2-13(11(7-12)8-15)17-9-10-3-5-16-6-4-10/h1-2,7,10,16H,3-6,9H2
InChIKeyIOWWJQOEIMDRKP-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

5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid
CID 90017559
5-bromo-2-(piperidin-4-ylmethyl)benzonitrile
CID 84811541
4-[(1,6-dibromonaphthalen-2-yl)oxymethyl]piperidine
CID 56830685
2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile
CID 90018451
4-[(4-bromo-2-phenylphenoxy)methyl]piperidine;hydrochloride
CID 56830778
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601
(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86320109
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 118978902
5-bromo-2-prop-2-ynoxybenzonitrile
CID 83145923
5-bromo-2-(2-fluoroethoxy)benzonitrile
CID 80601674
2-(cyclopentylmethoxy)-5-methylbenzonitrile
CID 107928225

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile (CID 90017560) is 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile is N#Cc1cc(Br)ccc1OCC1CCNCC1.
What is the InChIKey of 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile?
The InChIKey is IOWWJQOEIMDRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-12-1-2-13(11(7-12)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 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile?
5-bromo-2-(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 5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile is sourced from PubChem (CID 90017560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).