3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile

C14H17BrN2O2 — CID 102817579

IUPAC3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
SMILESCN(CC1(O)CCOCC1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H17BrN2O2/c1-17(10-14(18)2-4-19-5-3-14)13-7-11(9-16)6-12(15)8-13/h6-8,18H,2-5,10H2,1H3
InChIKeyRMLBZDGVIUZGLN-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.30
Rot. Bonds3

About 3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile

3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile (PubChem CID 102817579) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
PubChem CID102817579
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
SMILESCN(CC1(O)CCOCC1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H17BrN2O2/c1-17(10-14(18)2-4-19-5-3-14)13-7-11(9-16)6-12(15)8-13/h6-8,18H,2-5,10H2,1H3
InChIKeyRMLBZDGVIUZGLN-UHFFFAOYSA-N
XLogP2.30
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949327
4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949947
3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 102817429
4-[[methyl(pyridin-4-yl)amino]methyl]oxan-4-ol
CID 114952312
3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 102817172
4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
CID 115746953
3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile
CID 102816684
3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile
CID 102817409
4-[[(6-bromopyrimidin-4-yl)-methylamino]methyl]oxan-4-ol
CID 114951092
3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951741
3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105336754
4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985502

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile (CID 102817579) is 3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile is CN(CC1(O)CCOCC1)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
The InChIKey is RMLBZDGVIUZGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-17(10-14(18)2-4-19-5-3-14)13-7-11(9-16)6-12(15)8-13/h6-8,18H,2-5,10H2,1H3.
What are the key properties of 3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile has a molecular weight of 325.21 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 102817579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).