3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline

C25H35NO — CID 53387394

IUPAC3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2cccc(C(C)(C)C)c2)(c2ccccc2)CCO1
InChIInChI=1S/C25H35NO/c1-23(2,3)21-12-9-13-22(18-21)26-16-14-25(20-10-7-6-8-11-20)15-17-27-24(4,5)19-25/h6-13,18,26H,14-17,19H2,1-5H3
InChIKeyUQVCHLFKAFFRFR-UHFFFAOYSA-N
MW365.56 g/mol
LogP6.31
Rot. Bonds5

About 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline

3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline (PubChem CID 53387394) has the molecular formula C25H35NO and a molecular weight of 365.56 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
PubChem CID53387394
Molecular FormulaC25H35NO
Molecular Weight365.56 g/mol
Exact Mass365.27
IUPAC Name3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2cccc(C(C)(C)C)c2)(c2ccccc2)CCO1
InChIInChI=1S/C25H35NO/c1-23(2,3)21-12-9-13-22(18-21)26-16-14-25(20-10-7-6-8-11-20)15-17-27-24(4,5)19-25/h6-13,18,26H,14-17,19H2,1-5H3
InChIKeyUQVCHLFKAFFRFR-UHFFFAOYSA-N
XLogP6.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 56.31
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-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The IUPAC name of 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline (CID 53387394) is 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline.
What is the SMILES notation for 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The canonical SMILES for 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline is CC1(C)CC(CCNc2cccc(C(C)(C)C)c2)(c2ccccc2)CCO1.
What is the InChIKey of 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The InChIKey is UQVCHLFKAFFRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO/c1-23(2,3)21-12-9-13-22(18-21)26-16-14-25(20-10-7-6-8-11-20)15-17-27-24(4,5)19-25/h6-13,18,26H,14-17,19H2,1-5H3.
What are the key properties of 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline has a molecular weight of 365.56 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline is sourced from PubChem (CID 53387394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).