4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile

C20H21BrN2O — CID 10833954

IUPAC4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCC2CCN(Cc3ccccc3Br)CC2)cc1
InChIInChI=1S/C20H21BrN2O/c21-20-4-2-1-3-18(20)14-23-11-9-17(10-12-23)15-24-19-7-5-16(13-22)6-8-19/h1-8,17H,9-12,14-15H2
InChIKeyCVUUPXNDXPTBSZ-UHFFFAOYSA-N
MW385.31 g/mol
LogP4.61
Rot. Bonds5

About 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile

4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile (PubChem CID 10833954) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile
PubChem CID10833954
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCC2CCN(Cc3ccccc3Br)CC2)cc1
InChIInChI=1S/C20H21BrN2O/c21-20-4-2-1-3-18(20)14-23-11-9-17(10-12-23)15-24-19-7-5-16(13-22)6-8-19/h1-8,17H,9-12,14-15H2
InChIKeyCVUUPXNDXPTBSZ-UHFFFAOYSA-N
XLogP4.61
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile (CID 10833954) is 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile is N#Cc1ccc(OCC2CCN(Cc3ccccc3Br)CC2)cc1.
What is the InChIKey of 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile?
The InChIKey is CVUUPXNDXPTBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O/c21-20-4-2-1-3-18(20)14-23-11-9-17(10-12-23)15-24-19-7-5-16(13-22)6-8-19/h1-8,17H,9-12,14-15H2.
What are the key properties of 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile?
4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile has a molecular weight of 385.31 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 10833954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).