3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile

C13H18N2O — CID 155052455

IUPAC3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile
SMILESCCOC(C)(C)N(C)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O/c1-5-16-13(2,3)15(4)12-8-6-7-11(9-12)10-14/h6-9H,5H2,1-4H3
InChIKeyFBQSDHFVITXPSX-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.77
Rot. Bonds4

About 3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile

3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile (PubChem CID 155052455) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile
PubChem CID155052455
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile
SMILESCCOC(C)(C)N(C)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O/c1-5-16-13(2,3)15(4)12-8-6-7-11(9-12)10-14/h6-9H,5H2,1-4H3
InChIKeyFBQSDHFVITXPSX-UHFFFAOYSA-N
XLogP2.77
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090
3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
CID 62983235
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile
CID 114941202
3-[4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62982382
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311
N-(3-cyanophenyl)-4-ethoxy-N-methylbutanamide
CID 78974691
2-amino-N-(3-cyanophenyl)-2-ethyl-N-methylbutanamide
CID 79813224
3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile
CID 62982617

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile?
The IUPAC name of 3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile (CID 155052455) is 3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile.
What is the SMILES notation for 3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile?
The canonical SMILES for 3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile is CCOC(C)(C)N(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile?
The InChIKey is FBQSDHFVITXPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-5-16-13(2,3)15(4)12-8-6-7-11(9-12)10-14/h6-9H,5H2,1-4H3.
What are the key properties of 3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile?
3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile is sourced from PubChem (CID 155052455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).