3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile

C13H15BrN2O2 — CID 114170315

IUPAC3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2(CO)CCOCC2)c(Br)c1
InChIInChI=1S/C13H15BrN2O2/c14-11-7-10(8-15)1-2-12(11)16-13(9-17)3-5-18-6-4-13/h1-2,7,16-17H,3-6,9H2
InChIKeyILOSISCOULQIEM-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.27
Rot. Bonds3

About 3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile

3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile (PubChem CID 114170315) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
PubChem CID114170315
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2(CO)CCOCC2)c(Br)c1
InChIInChI=1S/C13H15BrN2O2/c14-11-7-10(8-15)1-2-12(11)16-13(9-17)3-5-18-6-4-13/h1-2,7,16-17H,3-6,9H2
InChIKeyILOSISCOULQIEM-UHFFFAOYSA-N
XLogP2.27
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 82810399
3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile
CID 103865995
2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile
CID 106299844
4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile
CID 62521501
2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 106296800
[4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol
CID 106296889
5-amino-6-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridine-3-carbonitrile
CID 114169972
[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol
CID 106299516
[4-(2-amino-4-fluoroanilino)oxan-4-yl]methanol
CID 106296789
2-bromo-6-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 114881424
3-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 102817459
[4-(2-aminoanilino)oxan-4-yl]methanol
CID 106296850

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile (CID 114170315) is 3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile is N#Cc1ccc(NC2(CO)CCOCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
The InChIKey is ILOSISCOULQIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c14-11-7-10(8-15)1-2-12(11)16-13(9-17)3-5-18-6-4-13/h1-2,7,16-17H,3-6,9H2.
What are the key properties of 3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile has a molecular weight of 311.18 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile is sourced from PubChem (CID 114170315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).