5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile

C20H22BrN3O2 — CID 167806642

IUPAC5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCc2ccc(Br)cc2N2CCOCC2)cc1C#N
InChIInChI=1S/C20H22BrN3O2/c1-25-20-5-2-15(10-17(20)12-22)13-23-14-16-3-4-18(21)11-19(16)24-6-8-26-9-7-24/h2-5,10-11,23H,6-9,13-14H2,1H3
InChIKeyIZTVXWZZIONDFN-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.46
Rot. Bonds6

About 5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile

5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile (PubChem CID 167806642) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile
PubChem CID167806642
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCc2ccc(Br)cc2N2CCOCC2)cc1C#N
InChIInChI=1S/C20H22BrN3O2/c1-25-20-5-2-15(10-17(20)12-22)13-23-14-16-3-4-18(21)11-19(16)24-6-8-26-9-7-24/h2-5,10-11,23H,6-9,13-14H2,1H3
InChIKeyIZTVXWZZIONDFN-UHFFFAOYSA-N
XLogP3.46
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 106786936
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 111466492
2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 106787055
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
6-[(4-bromo-2-morpholin-4-ylphenyl)methylamino]pyridine-3-carbonitrile
CID 133385160
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65468920
5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile
CID 115653368
2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 115320187

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile (CID 167806642) is 5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile is COc1ccc(CNCc2ccc(Br)cc2N2CCOCC2)cc1C#N.
What is the InChIKey of 5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is IZTVXWZZIONDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-25-20-5-2-15(10-17(20)12-22)13-23-14-16-3-4-18(21)11-19(16)24-6-8-26-9-7-24/h2-5,10-11,23H,6-9,13-14H2,1H3.
What are the key properties of 5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile?
5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile has a molecular weight of 416.32 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-bromo-2-morpholin-4-ylphenyl)methylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 167806642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).