3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile

C15H20N2O — CID 115248127

IUPAC3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESCc1ccc(C)c(CCNCC2(C#N)COC2)c1
InChIInChI=1S/C15H20N2O/c1-12-3-4-13(2)14(7-12)5-6-17-9-15(8-16)10-18-11-15/h3-4,7,17H,5-6,9-11H2,1-2H3
InChIKeyBFYWPYPFQZQWRE-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.98
Rot. Bonds5

About 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile

3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115248127) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
PubChem CID115248127
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESCc1ccc(C)c(CCNCC2(C#N)COC2)c1
InChIInChI=1S/C15H20N2O/c1-12-3-4-13(2)14(7-12)5-6-17-9-15(8-16)10-18-11-15/h3-4,7,17H,5-6,9-11H2,1-2H3
InChIKeyBFYWPYPFQZQWRE-UHFFFAOYSA-N
XLogP1.98
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.98
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-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248145
3-[[2-(4-ethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248124
3-[[2-(2-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248180
1-[[2-(2-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242531
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
2-(2,5-dimethylphenyl)-N-ethylethanamine
CID 62537525
3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929919
1-[[2-(3-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242532

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile (CID 115248127) is 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile is Cc1ccc(C)c(CCNCC2(C#N)COC2)c1.
What is the InChIKey of 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is BFYWPYPFQZQWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-3-4-13(2)14(7-12)5-6-17-9-15(8-16)10-18-11-15/h3-4,7,17H,5-6,9-11H2,1-2H3.
What are the key properties of 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).