3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile

C15H20N2O — CID 115247737

IUPAC3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile
SMILESCC(C)Cc1ccc(NCC2(C#N)COC2)cc1
InChIInChI=1S/C15H20N2O/c1-12(2)7-13-3-5-14(6-4-13)17-9-15(8-16)10-18-11-15/h3-6,12,17H,7,9-11H2,1-2H3
InChIKeyNCZJCXMNDVYOEL-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.84
Rot. Bonds5

About 3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile

3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile (PubChem CID 115247737) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile
PubChem CID115247737
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile
SMILESCC(C)Cc1ccc(NCC2(C#N)COC2)cc1
InChIInChI=1S/C15H20N2O/c1-12(2)7-13-3-5-14(6-4-13)17-9-15(8-16)10-18-11-15/h3-6,12,17H,7,9-11H2,1-2H3
InChIKeyNCZJCXMNDVYOEL-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-aminocyclopropyl)methyl]-4-(2-methylpropyl)aniline
CID 115256344
1-[[4-(2-methylpropyl)phenyl]methyl]cyclopropane-1-carbonitrile
CID 116837060
3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247759
3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247765
1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874884
3-[[2-(4-ethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248124
1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid
CID 115242698
N'-[4-(2-methylpropyl)phenyl]ethane-1,2-diamine
CID 59849275
3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248128
2-[4-(2-methylpropyl)anilino]acetamide
CID 96671110
3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247782
3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247986

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile (CID 115247737) is 3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile is CC(C)Cc1ccc(NCC2(C#N)COC2)cc1.
What is the InChIKey of 3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile?
The InChIKey is NCZJCXMNDVYOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12(2)7-13-3-5-14(6-4-13)17-9-15(8-16)10-18-11-15/h3-6,12,17H,7,9-11H2,1-2H3.
What are the key properties of 3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile?
3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).