4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile

C13H15BrN2O2 — CID 78946188

IUPAC4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
SMILESCOc1ccc(CN2CCOC(C#N)C2)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-17-13-3-2-10(6-12(13)14)8-16-4-5-18-11(7-15)9-16/h2-3,6,11H,4-5,8-9H2,1H3
InChIKeySXNPSSSTPXOVRZ-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.18
Rot. Bonds3

About 4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile

4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile (PubChem CID 78946188) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
PubChem CID78946188
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
SMILESCOc1ccc(CN2CCOC(C#N)C2)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-17-13-3-2-10(6-12(13)14)8-16-4-5-18-11(7-15)9-16/h2-3,6,11H,4-5,8-9H2,1H3
InChIKeySXNPSSSTPXOVRZ-UHFFFAOYSA-N
XLogP2.18
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-bromo-4-methoxyphenyl)methyl]morpholin-2-yl]methanamine
CID 114393440
4-[(3-bromo-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 60705276
4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile
CID 113335147
4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide
CID 79680600
4-[(2-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 79674457
5-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-methoxybenzonitrile
CID 114397814
methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate
CID 103749404
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
CID 112695958
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile (CID 78946188) is 4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile is COc1ccc(CN2CCOC(C#N)C2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile?
The InChIKey is SXNPSSSTPXOVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-17-13-3-2-10(6-12(13)14)8-16-4-5-18-11(7-15)9-16/h2-3,6,11H,4-5,8-9H2,1H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile?
4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile has a molecular weight of 311.18 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile is sourced from PubChem (CID 78946188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).