5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile

C14H19BrN2O — CID 114063624

IUPAC5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
SMILESCOCCN(c1ccc(CBr)cc1C#N)C(C)C
InChIInChI=1S/C14H19BrN2O/c1-11(2)17(6-7-18-3)14-5-4-12(9-15)8-13(14)10-16/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyLLQNTSDQHOSJCL-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.31
Rot. Bonds6

About 5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile

5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile (PubChem CID 114063624) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
PubChem CID114063624
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
SMILESCOCCN(c1ccc(CBr)cc1C#N)C(C)C
InChIInChI=1S/C14H19BrN2O/c1-11(2)17(6-7-18-3)14-5-4-12(9-15)8-13(14)10-16/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyLLQNTSDQHOSJCL-UHFFFAOYSA-N
XLogP3.31
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
3-[2-methoxyethyl(propan-2-yl)amino]pyridine-4-carbonitrile
CID 82948128
2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline
CID 114062500
3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82948890
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82947935
4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 107082042
3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile
CID 107081860
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
2-(1-aminoethyl)-4-bromo-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 82968759
4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 107082045
4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 113372801
5-[[ethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 65344165

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile (CID 114063624) is 5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile is COCCN(c1ccc(CBr)cc1C#N)C(C)C.
What is the InChIKey of 5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The InChIKey is LLQNTSDQHOSJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-11(2)17(6-7-18-3)14-5-4-12(9-15)8-13(14)10-16/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of 5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile has a molecular weight of 311.22 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 114063624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).