4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile

C21H21BrN2O2 — CID 133457322

IUPAC4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2(c3ccc(Br)cc3)CCOCC2)c1
InChIInChI=1S/C21H21BrN2O2/c1-15(25)16-2-3-17(13-23)20(12-16)24-14-21(8-10-26-11-9-21)18-4-6-19(22)7-5-18/h2-7,12,24H,8-11,14H2,1H3
InChIKeyMNVUXPMROAAYIC-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.68
Rot. Bonds5

About 4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile

4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile (PubChem CID 133457322) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is 4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile
PubChem CID133457322
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2(c3ccc(Br)cc3)CCOCC2)c1
InChIInChI=1S/C21H21BrN2O2/c1-15(25)16-2-3-17(13-23)20(12-16)24-14-21(8-10-26-11-9-21)18-4-6-19(22)7-5-18/h2-7,12,24H,8-11,14H2,1H3
InChIKeyMNVUXPMROAAYIC-UHFFFAOYSA-N
XLogP4.68
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile
CID 133458105
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
CID 133459170
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile
CID 154860358
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
1-[4-chloro-3-[(1-phenylcyclopropyl)methylamino]phenyl]ethanone
CID 82535485
N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide
CID 104880272
4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 133466422
4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide
CID 122138597
1-amino-N-[[4-(4-bromophenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 119314904
4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile
CID 133456496
N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 60620970

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile (CID 133457322) is 4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC2(c3ccc(Br)cc3)CCOCC2)c1.
What is the InChIKey of 4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile?
The InChIKey is MNVUXPMROAAYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-15(25)16-2-3-17(13-23)20(12-16)24-14-21(8-10-26-11-9-21)18-4-6-19(22)7-5-18/h2-7,12,24H,8-11,14H2,1H3.
What are the key properties of 4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile?
4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile has a molecular weight of 413.32 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 133457322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).