3-tert-butyl-N-(oxolan-3-ylmethyl)aniline

C15H23NO — CID 138964902

IUPAC3-tert-butyl-N-(oxolan-3-ylmethyl)aniline
SMILESCC(C)(C)c1cccc(NCC2CCOC2)c1
InChIInChI=1S/C15H23NO/c1-15(2,3)13-5-4-6-14(9-13)16-10-12-7-8-17-11-12/h4-6,9,12,16H,7-8,10-11H2,1-3H3
InChIKeySXKLCUBJILZHHM-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.43
Rot. Bonds3

About 3-tert-butyl-N-(oxolan-3-ylmethyl)aniline

3-tert-butyl-N-(oxolan-3-ylmethyl)aniline (PubChem CID 138964902) has the molecular formula C15H23NO and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-tert-butyl-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-tert-butyl-N-(oxolan-3-ylmethyl)aniline
PubChem CID138964902
Molecular FormulaC15H23NO
Molecular Weight233.36 g/mol
Exact Mass233.18
IUPAC Name3-tert-butyl-N-(oxolan-3-ylmethyl)aniline
SMILESCC(C)(C)c1cccc(NCC2CCOC2)c1
InChIInChI=1S/C15H23NO/c1-15(2,3)13-5-4-6-14(9-13)16-10-12-7-8-17-11-12/h4-6,9,12,16H,7-8,10-11H2,1-3H3
InChIKeySXKLCUBJILZHHM-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 3-tert-butyl-N-(oxolan-3-ylmethyl)aniline (CID 138964902) is 3-tert-butyl-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-tert-butyl-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 3-tert-butyl-N-(oxolan-3-ylmethyl)aniline is CC(C)(C)c1cccc(NCC2CCOC2)c1.
What is the InChIKey of 3-tert-butyl-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is SXKLCUBJILZHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-15(2,3)13-5-4-6-14(9-13)16-10-12-7-8-17-11-12/h4-6,9,12,16H,7-8,10-11H2,1-3H3.
What are the key properties of 3-tert-butyl-N-(oxolan-3-ylmethyl)aniline?
3-tert-butyl-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 233.36 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 138964902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).