3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile

C14H20N2O — CID 102815884

IUPAC3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
SMILESCCC(C)N(CCOC)c1cccc(C#N)c1
InChIInChI=1S/C14H20N2O/c1-4-12(2)16(8-9-17-3)14-7-5-6-13(10-14)11-15/h5-7,10,12H,4,8-9H2,1-3H3
InChIKeyKYOZJPCOQWOGCW-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.81
Rot. Bonds6

About 3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile

3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile (PubChem CID 102815884) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
PubChem CID102815884
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
SMILESCCC(C)N(CCOC)c1cccc(C#N)c1
InChIInChI=1S/C14H20N2O/c1-4-12(2)16(8-9-17-3)14-7-5-6-13(10-14)11-15/h5-7,10,12H,4,8-9H2,1-3H3
InChIKeyKYOZJPCOQWOGCW-UHFFFAOYSA-N
XLogP2.81
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.81
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-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82948890
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile
CID 54942311
3-[3-(2-methoxyethoxy)propyl-methylamino]benzonitrile
CID 103409785
4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]pyridine-2-carbonitrile
CID 55156482
2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 62946990
3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 55004953
3-[2-[ethyl(1-methoxypropan-2-yl)amino]ethoxy]benzonitrile
CID 54949431
2-(3-cyano-N-methylanilino)-N-(3-methoxypropyl)propanamide
CID 62982263
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090
2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid
CID 21217896
2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
CID 107276165

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile?
The IUPAC name of 3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile (CID 102815884) is 3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile.
What is the SMILES notation for 3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile?
The canonical SMILES for 3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile is CCC(C)N(CCOC)c1cccc(C#N)c1.
What is the InChIKey of 3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile?
The InChIKey is KYOZJPCOQWOGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-12(2)16(8-9-17-3)14-7-5-6-13(10-14)11-15/h5-7,10,12H,4,8-9H2,1-3H3.
What are the key properties of 3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile?
3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile is sourced from PubChem (CID 102815884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).