3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile

C15H20N2O — CID 116944442

IUPAC3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile
SMILESCC(C)(C)c1ccc(C(N)C2(C#N)COC2)cc1
InChIInChI=1S/C15H20N2O/c1-14(2,3)12-6-4-11(5-7-12)13(17)15(8-16)9-18-10-15/h4-7,13H,9-10,17H2,1-3H3
InChIKeyNHRWDMNHCAENFP-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.52
Rot. Bonds2

About 3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile

3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile (PubChem CID 116944442) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile
PubChem CID116944442
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile
SMILESCC(C)(C)c1ccc(C(N)C2(C#N)COC2)cc1
InChIInChI=1S/C15H20N2O/c1-14(2,3)12-6-4-11(5-7-12)13(17)15(8-16)9-18-10-15/h4-7,13H,9-10,17H2,1-3H3
InChIKeyNHRWDMNHCAENFP-UHFFFAOYSA-N
XLogP2.52
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile
CID 116944526
3-[amino-(2-oxo-1,3-dihydroindol-5-yl)methyl]oxetane-3-carbonitrile
CID 116944483
(4-tert-butylphenyl)-[1-(methylaminomethyl)cyclopropyl]methanamine
CID 116943497
1-(4-tert-butylphenyl)propane-1,2-diamine
CID 20546388
methyl 1-[amino-(4-tert-butylphenyl)methyl]cyclopropane-1-carboxylate
CID 116944350
3-[methylamino-(4-propan-2-yloxyphenyl)methyl]oxetane-3-carbonitrile
CID 116959266
3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile
CID 116912818
3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile
CID 116959237
[3-[amino-(4-tert-butyl-2-methylphenyl)methyl]oxetan-3-yl]methanol
CID 116944837
2-(4-tert-butylphenyl)-2-phenylacetonitrile
CID 11414012
2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile
CID 58298494
[1-(4-tert-butylphenyl)-2-phosphanylethyl]phosphane
CID 144560796

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile (CID 116944442) is 3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile is CC(C)(C)c1ccc(C(N)C2(C#N)COC2)cc1.
What is the InChIKey of 3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile?
The InChIKey is NHRWDMNHCAENFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-14(2,3)12-6-4-11(5-7-12)13(17)15(8-16)9-18-10-15/h4-7,13H,9-10,17H2,1-3H3.
What are the key properties of 3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile?
3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116944442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).