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

C14H17BrN2O2 — CID 114949327

IUPAC3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
SMILESCN(CC1(O)CCOCC1)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H17BrN2O2/c1-17(10-14(18)4-6-19-7-5-14)13-3-2-11(9-16)8-12(13)15/h2-3,8,18H,4-7,10H2,1H3
InChIKeyUBPDUVCTOBZHPH-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.30
Rot. Bonds3

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

3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile (PubChem CID 114949327) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
PubChem CID114949327
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
SMILESCN(CC1(O)CCOCC1)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H17BrN2O2/c1-17(10-14(18)4-6-19-7-5-14)13-3-2-11(9-16)8-12(13)15/h2-3,8,18H,4-7,10H2,1H3
InChIKeyUBPDUVCTOBZHPH-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

4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949947
1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone
CID 114949944
3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 102817579
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
CID 115746953
3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile
CID 103865995
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116
3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951741
5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949754
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82798160
4-[[(7-bromo-1,5-naphthyridin-4-yl)-methylamino]methyl]oxan-4-ol
CID 114952221

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile (CID 114949327) is 3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile is CN(CC1(O)CCOCC1)c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
The InChIKey is UBPDUVCTOBZHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-17(10-14(18)4-6-19-7-5-14)13-3-2-11(9-16)8-12(13)15/h2-3,8,18H,4-7,10H2,1H3.
What are the key properties of 3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
3-bromo-4-[(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-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 114949327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).