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

C23H31NO2 — CID 53387552

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline
SMILESCOc1cc(NCCC2(c3ccccc3)CCOC(C)(C)C2)ccc1C
InChIInChI=1S/C23H31NO2/c1-18-10-11-20(16-21(18)25-4)24-14-12-23(19-8-6-5-7-9-19)13-15-26-22(2,3)17-23/h5-11,16,24H,12-15,17H2,1-4H3
InChIKeyOWMWQYJSCGDQNJ-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.33
Rot. Bonds6

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

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline (PubChem CID 53387552) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline
PubChem CID53387552
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline
SMILESCOc1cc(NCCC2(c3ccccc3)CCOC(C)(C)C2)ccc1C
InChIInChI=1S/C23H31NO2/c1-18-10-11-20(16-21(18)25-4)24-14-12-23(19-8-6-5-7-9-19)13-15-26-22(2,3)17-23/h5-11,16,24H,12-15,17H2,1-4H3
InChIKeyOWMWQYJSCGDQNJ-UHFFFAOYSA-N
XLogP5.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.33
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-methoxy-4-methylaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline (CID 53387552) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline is COc1cc(NCCC2(c3ccccc3)CCOC(C)(C)C2)ccc1C.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline?
The InChIKey is OWMWQYJSCGDQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-18-10-11-20(16-21(18)25-4)24-14-12-23(19-8-6-5-7-9-19)13-15-26-22(2,3)17-23/h5-11,16,24H,12-15,17H2,1-4H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methoxy-4-methylaniline has a molecular weight of 353.51 g/mol, XLogP of 5.33, 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-methoxy-4-methylaniline is sourced from PubChem (CID 53387552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).