N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline

C23H31NO — CID 53387390

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline
SMILESCc1cc(C)cc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIInChI=1S/C23H31NO/c1-18-14-19(2)16-21(15-18)24-12-10-23(20-8-6-5-7-9-20)11-13-25-22(3,4)17-23/h5-9,14-16,24H,10-13,17H2,1-4H3
InChIKeyQLVQCSSZKFDFGN-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.63
Rot. Bonds5

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline (PubChem CID 53387390) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline
PubChem CID53387390
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline
SMILESCc1cc(C)cc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIInChI=1S/C23H31NO/c1-18-14-19(2)16-21(15-18)24-12-10-23(20-8-6-5-7-9-20)11-13-25-22(3,4)17-23/h5-9,14-16,24H,10-13,17H2,1-4H3
InChIKeyQLVQCSSZKFDFGN-UHFFFAOYSA-N
XLogP5.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline (CID 53387390) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline is Cc1cc(C)cc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline?
The InChIKey is QLVQCSSZKFDFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-18-14-19(2)16-21(15-18)24-12-10-23(20-8-6-5-7-9-20)11-13-25-22(3,4)17-23/h5-9,14-16,24H,10-13,17H2,1-4H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline has a molecular weight of 337.51 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,5-dimethylaniline is sourced from PubChem (CID 53387390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).