4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile

C14H17BrN2O — CID 114901540

IUPAC4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCCO1)c1cc(Br)ccc1C#N
InChIInChI=1S/C14H17BrN2O/c1-17(10-13-4-2-3-7-18-13)14-8-12(15)6-5-11(14)9-16/h5-6,8,13H,2-4,7,10H2,1H3
InChIKeyCGDJIGDKLOFIMI-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.33
Rot. Bonds3

About 4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile

4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile (PubChem CID 114901540) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
PubChem CID114901540
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCCO1)c1cc(Br)ccc1C#N
InChIInChI=1S/C14H17BrN2O/c1-17(10-13-4-2-3-7-18-13)14-8-12(15)6-5-11(14)9-16/h5-6,8,13H,2-4,7,10H2,1H3
InChIKeyCGDJIGDKLOFIMI-UHFFFAOYSA-N
XLogP3.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332
2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 82971512
5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 61432414
5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 61431148
2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 82972442
2-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 113295571
3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]benzene-1,2-dicarbonitrile
CID 124889480
2-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 61222214
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
CID 114901416
3-bromo-N-methyl-N-(oxan-2-ylmethyl)pyridin-4-amine
CID 104778194
6-bromo-N-methyl-N-(oxan-2-ylmethyl)quinazolin-4-amine
CID 133271711
3-N,4-dimethyl-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 55091165

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile (CID 114901540) is 4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile is CN(CC1CCCCO1)c1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
The InChIKey is CGDJIGDKLOFIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-17(10-13-4-2-3-7-18-13)14-8-12(15)6-5-11(14)9-16/h5-6,8,13H,2-4,7,10H2,1H3.
What are the key properties of 4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile?
4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 114901540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).