3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile

C18H17BrN2O — CID 133473954

IUPAC3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CCOC(c3ccccc3)C2)c(Br)c1
InChIInChI=1S/C18H17BrN2O/c19-16-10-13(12-20)6-7-17(16)21-15-8-9-22-18(11-15)14-4-2-1-3-5-14/h1-7,10,15,18,21H,8-9,11H2
InChIKeyNJKGXDQIGYXSKZ-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.65
Rot. Bonds3

About 3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile

3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile (PubChem CID 133473954) has the molecular formula C18H17BrN2O and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile
PubChem CID133473954
Molecular FormulaC18H17BrN2O
Molecular Weight357.25 g/mol
Exact Mass356.05
IUPAC Name3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CCOC(c3ccccc3)C2)c(Br)c1
InChIInChI=1S/C18H17BrN2O/c19-16-10-13(12-20)6-7-17(16)21-15-8-9-22-18(11-15)14-4-2-1-3-5-14/h1-7,10,15,18,21H,8-9,11H2
InChIKeyNJKGXDQIGYXSKZ-UHFFFAOYSA-N
XLogP4.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile
CID 133474283
3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 82796868
3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile
CID 82798190
3-bromo-4-[(3-ethylcyclopentyl)amino]benzonitrile
CID 64502119
N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
CID 133473991
3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile
CID 107428188
3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 82713628
3-cyclopropyl-N-(2-phenyloxan-4-yl)-1,2,4-thiadiazol-5-amine
CID 133474148
4-(4-fluorooxan-2-yl)benzonitrile
CID 146343269
benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate
CID 103393107
3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile
CID 115418275
3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43722809

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile (CID 133473954) is 3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile is N#Cc1ccc(NC2CCOC(c3ccccc3)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile?
The InChIKey is NJKGXDQIGYXSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O/c19-16-10-13(12-20)6-7-17(16)21-15-8-9-22-18(11-15)14-4-2-1-3-5-14/h1-7,10,15,18,21H,8-9,11H2.
What are the key properties of 3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile?
3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile has a molecular weight of 357.25 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile is sourced from PubChem (CID 133473954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).