3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile

C16H22N2O — CID 115248145

IUPAC3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESCc1cc(C)c(CCNCC2(C#N)COC2)c(C)c1
InChIInChI=1S/C16H22N2O/c1-12-6-13(2)15(14(3)7-12)4-5-18-9-16(8-17)10-19-11-16/h6-7,18H,4-5,9-11H2,1-3H3
InChIKeyNEFWHYZOYKEGNL-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.28
Rot. Bonds5

About 3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile

3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115248145) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
PubChem CID115248145
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESCc1cc(C)c(CCNCC2(C#N)COC2)c(C)c1
InChIInChI=1S/C16H22N2O/c1-12-6-13(2)15(14(3)7-12)4-5-18-9-16(8-17)10-19-11-16/h6-7,18H,4-5,9-11H2,1-3H3
InChIKeyNEFWHYZOYKEGNL-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248127
1-[[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242514
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2,4,6-trimethylphenyl)ethanamine
CID 115249565
3-[[2-(4-ethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248124
1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245250
3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248128
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248148
3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248125
3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248168
3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248141
3-[[2-(2-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248180
4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile
CID 65395205

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile (CID 115248145) is 3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile is Cc1cc(C)c(CCNCC2(C#N)COC2)c(C)c1.
What is the InChIKey of 3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is NEFWHYZOYKEGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-6-13(2)15(14(3)7-12)4-5-18-9-16(8-17)10-19-11-16/h6-7,18H,4-5,9-11H2,1-3H3.
What are the key properties of 3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).