N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline

C22H29NO2 — CID 53387550

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline
SMILESCOc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIInChI=1S/C22H29NO2/c1-21(2)17-22(13-15-25-21,18-8-5-4-6-9-18)12-14-23-19-10-7-11-20(16-19)24-3/h4-11,16,23H,12-15,17H2,1-3H3
InChIKeyDMMQLOOWARMXLU-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.02
Rot. Bonds6

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline (PubChem CID 53387550) 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]-3-methoxyaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline
PubChem CID53387550
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline
SMILESCOc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIInChI=1S/C22H29NO2/c1-21(2)17-22(13-15-25-21,18-8-5-4-6-9-18)12-14-23-19-10-7-11-20(16-19)24-3/h4-11,16,23H,12-15,17H2,1-3H3
InChIKeyDMMQLOOWARMXLU-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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline (CID 53387550) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline is COc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline?
The InChIKey is DMMQLOOWARMXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-21(2)17-22(13-15-25-21,18-8-5-4-6-9-18)12-14-23-19-10-7-11-20(16-19)24-3/h4-11,16,23H,12-15,17H2,1-3H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxyaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-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]-3-methoxyaniline is sourced from PubChem (CID 53387550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).