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

C23H31NO — CID 53387391

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-ethylaniline
SMILESCCc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIInChI=1S/C23H31NO/c1-4-19-9-8-12-21(17-19)24-15-13-23(20-10-6-5-7-11-20)14-16-25-22(2,3)18-23/h5-12,17,24H,4,13-16,18H2,1-3H3
InChIKeyOIVMKFNBMAPQDR-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.58
Rot. Bonds6

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

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-ethylaniline (PubChem CID 53387391) 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-ethylaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-ethylaniline
PubChem CID53387391
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-ethylaniline
SMILESCCc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIInChI=1S/C23H31NO/c1-4-19-9-8-12-21(17-19)24-15-13-23(20-10-6-5-7-11-20)14-16-25-22(2,3)18-23/h5-12,17,24H,4,13-16,18H2,1-3H3
InChIKeyOIVMKFNBMAPQDR-UHFFFAOYSA-N
XLogP5.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.58
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-ethylaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-ethylaniline (CID 53387391) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-ethylaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-ethylaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-ethylaniline is CCc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-ethylaniline?
The InChIKey is OIVMKFNBMAPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-4-19-9-8-12-21(17-19)24-15-13-23(20-10-6-5-7-11-20)14-16-25-22(2,3)18-23/h5-12,17,24H,4,13-16,18H2,1-3H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-ethylaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-ethylaniline has a molecular weight of 337.51 g/mol, XLogP of 5.58, 6 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-ethylaniline is sourced from PubChem (CID 53387391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).