3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile

C16H22N2O — CID 115248125

IUPAC3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESCC(C)c1ccc(CCNCC2(C#N)COC2)cc1
InChIInChI=1S/C16H22N2O/c1-13(2)15-5-3-14(4-6-15)7-8-18-10-16(9-17)11-19-12-16/h3-6,13,18H,7-8,10-12H2,1-2H3
InChIKeyMVJLNKDQRMDEIC-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.48
Rot. Bonds6

About 3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile

3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115248125) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
PubChem CID115248125
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESCC(C)c1ccc(CCNCC2(C#N)COC2)cc1
InChIInChI=1S/C16H22N2O/c1-13(2)15-5-3-14(4-6-15)7-8-18-10-16(9-17)11-19-12-16/h3-6,13,18H,7-8,10-12H2,1-2H3
InChIKeyMVJLNKDQRMDEIC-UHFFFAOYSA-N
XLogP2.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.48
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-(4-ethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248124
3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248128
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248148
1-[[2-(4-ethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242451
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-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248145
3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248127
3-[[2-(2-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248180
1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242459
3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile
CID 115247737
1-[[2-(3,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242454

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile (CID 115248125) is 3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile is CC(C)c1ccc(CCNCC2(C#N)COC2)cc1.
What is the InChIKey of 3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is MVJLNKDQRMDEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13(2)15-5-3-14(4-6-15)7-8-18-10-16(9-17)11-19-12-16/h3-6,13,18H,7-8,10-12H2,1-2H3.
What are the key properties of 3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile?
3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).