3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline

C22H27N — CID 11722654

IUPAC3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline
SMILESCC1(C)CCC(C)(C)c2cc(/C=C\c3cccc(N)c3)ccc21
InChIInChI=1S/C22H27N/c1-21(2)12-13-22(3,4)20-15-17(10-11-19(20)21)9-8-16-6-5-7-18(23)14-16/h5-11,14-15H,12-13,23H2,1-4H3/b9-8-
InChIKeyZBWJQQJPCVBEEV-HJWRWDBZSA-N
MW305.47 g/mol
LogP5.79
Rot. Bonds2

About 3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline

3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline (PubChem CID 11722654) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is 3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline.

Molecular Properties

Compound Name3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline
PubChem CID11722654
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline
SMILESCC1(C)CCC(C)(C)c2cc(/C=C\c3cccc(N)c3)ccc21
InChIInChI=1S/C22H27N/c1-21(2)12-13-22(3,4)20-15-17(10-11-19(20)21)9-8-16-6-5-7-18(23)14-16/h5-11,14-15H,12-13,23H2,1-4H3/b9-8-
InChIKeyZBWJQQJPCVBEEV-HJWRWDBZSA-N
XLogP5.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline?
The IUPAC name of 3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline (CID 11722654) is 3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline.
What is the SMILES notation for 3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline?
The canonical SMILES for 3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline is CC1(C)CCC(C)(C)c2cc(/C=C\c3cccc(N)c3)ccc21.
What is the InChIKey of 3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline?
The InChIKey is ZBWJQQJPCVBEEV-HJWRWDBZSA-N. The full InChI is InChI=1S/C22H27N/c1-21(2)12-13-22(3,4)20-15-17(10-11-19(20)21)9-8-16-6-5-7-18(23)14-16/h5-11,14-15H,12-13,23H2,1-4H3/b9-8-.
What are the key properties of 3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline?
3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline has a molecular weight of 305.47 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]aniline is sourced from PubChem (CID 11722654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).