3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile

C16H22N2O — CID 116912834

IUPAC3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile
SMILESCc1cc(C)c(C(N(C)C)C2(C#N)COC2)cc1C
InChIInChI=1S/C16H22N2O/c1-11-6-13(3)14(7-12(11)2)15(18(4)5)16(8-17)9-19-10-16/h6-7,15H,9-10H2,1-5H3
InChIKeyZJMJFJLQYUOUKQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.75
Rot. Bonds3

About 3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile

3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile (PubChem CID 116912834) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile
PubChem CID116912834
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile
SMILESCc1cc(C)c(C(N(C)C)C2(C#N)COC2)cc1C
InChIInChI=1S/C16H22N2O/c1-11-6-13(3)14(7-12(11)2)15(18(4)5)16(8-17)9-19-10-16/h6-7,15H,9-10H2,1-5H3
InChIKeyZJMJFJLQYUOUKQ-UHFFFAOYSA-N
XLogP2.75
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile
CID 116912828
1-[3-(aminomethyl)oxetan-3-yl]-N,N-dimethyl-1-(2,4,5-trimethylphenyl)methanamine
CID 116913049
3-[dimethylamino-(1-methylindol-3-yl)methyl]oxetane-3-carbonitrile
CID 116912830
3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile
CID 116912820
3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile
CID 116912818
1-[dimethylamino-(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carbonitrile
CID 116912026
[1-[dimethylamino-(2,4,5-trimethylphenyl)methyl]cyclobutyl]methanol
CID 116912682
3-[dimethylamino-(2,5-dimethylphenyl)methyl]oxetane-3-carboxylic acid
CID 116912879
3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile
CID 116944480
3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114075797
3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248057
1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile
CID 116911959

Frequently Asked Questions

What is the IUPAC name of 3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile (CID 116912834) is 3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile is Cc1cc(C)c(C(N(C)C)C2(C#N)COC2)cc1C.
What is the InChIKey of 3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile?
The InChIKey is ZJMJFJLQYUOUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-6-13(3)14(7-12(11)2)15(18(4)5)16(8-17)9-19-10-16/h6-7,15H,9-10H2,1-5H3.
What are the key properties of 3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile?
3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116912834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).