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

C25H35NO — CID 53387549

IUPAC4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2ccc(C(C)(C)C)cc2)(c2ccccc2)CCO1
InChIInChI=1S/C25H35NO/c1-23(2,3)20-11-13-22(14-12-20)26-17-15-25(21-9-7-6-8-10-21)16-18-27-24(4,5)19-25/h6-14,26H,15-19H2,1-5H3
InChIKeyRQGCKSRATVIWJC-UHFFFAOYSA-N
MW365.56 g/mol
LogP6.31
Rot. Bonds5

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

4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline (PubChem CID 53387549) has the molecular formula C25H35NO and a molecular weight of 365.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
PubChem CID53387549
Molecular FormulaC25H35NO
Molecular Weight365.56 g/mol
Exact Mass365.27
IUPAC Name4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2ccc(C(C)(C)C)cc2)(c2ccccc2)CCO1
InChIInChI=1S/C25H35NO/c1-23(2,3)20-11-13-22(14-12-20)26-17-15-25(21-9-7-6-8-10-21)16-18-27-24(4,5)19-25/h6-14,26H,15-19H2,1-5H3
InChIKeyRQGCKSRATVIWJC-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 4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The IUPAC name of 4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline (CID 53387549) is 4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline.
What is the SMILES notation for 4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The canonical SMILES for 4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline is CC1(C)CC(CCNc2ccc(C(C)(C)C)cc2)(c2ccccc2)CCO1.
What is the InChIKey of 4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The InChIKey is RQGCKSRATVIWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO/c1-23(2,3)20-11-13-22(14-12-20)26-17-15-25(21-9-7-6-8-10-21)16-18-27-24(4,5)19-25/h6-14,26H,15-19H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
4-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 4-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline is sourced from PubChem (CID 53387549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).