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

C24H33NO — CID 53387393

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO/c1-19(2)20-10-12-22(13-11-20)25-16-14-24(21-8-6-5-7-9-21)15-17-26-23(3,4)18-24/h5-13,19,25H,14-18H2,1-4H3
InChIKeyXCAIPNRGLQIZEN-UHFFFAOYSA-N
MW351.53 g/mol
LogP6.14
Rot. Bonds6

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

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline (PubChem CID 53387393) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline
PubChem CID53387393
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO/c1-19(2)20-10-12-22(13-11-20)25-16-14-24(21-8-6-5-7-9-21)15-17-26-23(3,4)18-24/h5-13,19,25H,14-18H2,1-4H3
InChIKeyXCAIPNRGLQIZEN-UHFFFAOYSA-N
XLogP6.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 56.14
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]-4-propan-2-ylaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline (CID 53387393) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline is CC(C)c1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline?
The InChIKey is XCAIPNRGLQIZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO/c1-19(2)20-10-12-22(13-11-20)25-16-14-24(21-8-6-5-7-9-21)15-17-26-23(3,4)18-24/h5-13,19,25H,14-18H2,1-4H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-propan-2-ylaniline has a molecular weight of 351.53 g/mol, XLogP of 6.14, 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]-4-propan-2-ylaniline is sourced from PubChem (CID 53387393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).