N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline

C22H29NO2 — CID 53387551

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C22H29NO2/c1-21(2)17-22(14-16-25-21,18-7-5-4-6-8-18)13-15-23-19-9-11-20(24-3)12-10-19/h4-12,23H,13-17H2,1-3H3
InChIKeyDAIMPQROONYPRP-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.02
Rot. Bonds6

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline (PubChem CID 53387551) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline
PubChem CID53387551
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C22H29NO2/c1-21(2)17-22(14-16-25-21,18-7-5-4-6-8-18)13-15-23-19-9-11-20(24-3)12-10-19/h4-12,23H,13-17H2,1-3H3
InChIKeyDAIMPQROONYPRP-UHFFFAOYSA-N
XLogP5.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline (CID 53387551) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline is COc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline?
The InChIKey is DAIMPQROONYPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-21(2)17-22(14-16-25-21,18-7-5-4-6-8-18)13-15-23-19-9-11-20(24-3)12-10-19/h4-12,23H,13-17H2,1-3H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline has a molecular weight of 339.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methoxyaniline is sourced from PubChem (CID 53387551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).