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

C13H17BrN2O — CID 82948890

IUPAC3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
SMILESCOCCN(c1ccc(C#N)cc1Br)C(C)C
InChIInChI=1S/C13H17BrN2O/c1-10(2)16(6-7-17-3)13-5-4-11(9-15)8-12(13)14/h4-5,8,10H,6-7H2,1-3H3
InChIKeyFGACTFQVKJDTFA-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.18
Rot. Bonds5

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

3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile (PubChem CID 82948890) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
PubChem CID82948890
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
SMILESCOCCN(c1ccc(C#N)cc1Br)C(C)C
InChIInChI=1S/C13H17BrN2O/c1-10(2)16(6-7-17-3)13-5-4-11(9-15)8-12(13)14/h4-5,8,10H,6-7H2,1-3H3
InChIKeyFGACTFQVKJDTFA-UHFFFAOYSA-N
XLogP3.18
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile
CID 82798518
4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 113372801
(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950797
5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 114063624
3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 55004953
methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 82797207
3-bromo-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile
CID 82809511
2-(1-aminoethyl)-4-bromo-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 82968759
ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate
CID 82798516
2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline
CID 114062500

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile (CID 82948890) is 3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile is COCCN(c1ccc(C#N)cc1Br)C(C)C.
What is the InChIKey of 3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The InChIKey is FGACTFQVKJDTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10(2)16(6-7-17-3)13-5-4-11(9-15)8-12(13)14/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 82948890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).