1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile

C16H22N2O — CID 116958669

IUPAC1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile
SMILESCCOc1ccc(C(NC)C2(C#N)CCC2)cc1C
InChIInChI=1S/C16H22N2O/c1-4-19-14-7-6-13(10-12(14)2)15(18-3)16(11-17)8-5-9-16/h6-7,10,15,18H,4-5,8-9H2,1-3H3
InChIKeyCULLWTDMIVYJQU-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.35
Rot. Bonds5

About 1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile

1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile (PubChem CID 116958669) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile
PubChem CID116958669
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile
SMILESCCOc1ccc(C(NC)C2(C#N)CCC2)cc1C
InChIInChI=1S/C16H22N2O/c1-4-19-14-7-6-13(10-12(14)2)15(18-3)16(11-17)8-5-9-16/h6-7,10,15,18H,4-5,8-9H2,1-3H3
InChIKeyCULLWTDMIVYJQU-UHFFFAOYSA-N
XLogP3.35
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958024
1-[(4-ethoxyphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958660
2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile
CID 116955008
1-(4-ethoxy-3-methylphenyl)-N,N'-dimethylmethanediamine
CID 116954340
1-[methylamino-(3-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116958707
1-(4-ethoxy-3-methylphenyl)-N-methylethanamine
CID 82491203
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943692
2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960687
1-[methylamino(phenyl)methyl]cyclobutane-1-carbonitrile
CID 116958624
1-[3H-benzimidazol-5-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958693
1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine
CID 116909246
1-(4-ethoxy-3-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948083

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile (CID 116958669) is 1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile is CCOc1ccc(C(NC)C2(C#N)CCC2)cc1C.
What is the InChIKey of 1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile?
The InChIKey is CULLWTDMIVYJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-19-14-7-6-13(10-12(14)2)15(18-3)16(11-17)8-5-9-16/h6-7,10,15,18H,4-5,8-9H2,1-3H3.
What are the key properties of 1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile?
1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116958669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).