2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline

C22H25N — CID 154499934

IUPAC2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline
SMILESCC1=CC(c2ccccc2CNc2c(C)cc(C)cc2C)C=C1
InChIInChI=1S/C22H25N/c1-15-9-10-19(13-15)21-8-6-5-7-20(21)14-23-22-17(3)11-16(2)12-18(22)4/h5-13,19,23H,14H2,1-4H3
InChIKeyJYQFPTPJOIUOTL-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.82
Rot. Bonds4

About 2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline

2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline (PubChem CID 154499934) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline
PubChem CID154499934
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline
SMILESCC1=CC(c2ccccc2CNc2c(C)cc(C)cc2C)C=C1
InChIInChI=1S/C22H25N/c1-15-9-10-19(13-15)21-8-6-5-7-20(21)14-23-22-17(3)11-16(2)12-18(22)4/h5-13,19,23H,14H2,1-4H3
InChIKeyJYQFPTPJOIUOTL-UHFFFAOYSA-N
XLogP5.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline?
The IUPAC name of 2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline (CID 154499934) is 2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline.
What is the SMILES notation for 2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline?
The canonical SMILES for 2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline is CC1=CC(c2ccccc2CNc2c(C)cc(C)cc2C)C=C1.
What is the InChIKey of 2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline?
The InChIKey is JYQFPTPJOIUOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-15-9-10-19(13-15)21-8-6-5-7-20(21)14-23-22-17(3)11-16(2)12-18(22)4/h5-13,19,23H,14H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline?
2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline has a molecular weight of 303.45 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[[2-(3-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]aniline is sourced from PubChem (CID 154499934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).