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

C21H27NO — CID 53387230

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2ccccc2)(c2ccccc2)CCO1
InChIInChI=1S/C21H27NO/c1-20(2)17-21(14-16-23-20,18-9-5-3-6-10-18)13-15-22-19-11-7-4-8-12-19/h3-12,22H,13-17H2,1-2H3
InChIKeyMFKROIOBNYADQQ-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.02
Rot. Bonds5

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

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline (PubChem CID 53387230) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
PubChem CID53387230
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2ccccc2)(c2ccccc2)CCO1
InChIInChI=1S/C21H27NO/c1-20(2)17-21(14-16-23-20,18-9-5-3-6-10-18)13-15-22-19-11-7-4-8-12-19/h3-12,22H,13-17H2,1-2H3
InChIKeyMFKROIOBNYADQQ-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.02
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]aniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline (CID 53387230) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline is CC1(C)CC(CCNc2ccccc2)(c2ccccc2)CCO1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The InChIKey is MFKROIOBNYADQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-20(2)17-21(14-16-23-20,18-9-5-3-6-10-18)13-15-22-19-11-7-4-8-12-19/h3-12,22H,13-17H2,1-2H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline has a molecular weight of 309.45 g/mol, XLogP of 5.02, 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]aniline is sourced from PubChem (CID 53387230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).