2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline

C28H31N — CID 143467565

IUPAC2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline
SMILESCc1ccc(C2(C)C=CC(N(C3=CC=CC(C)C3)c3ccccc3C)=CC2)cc1
InChIInChI=1S/C28H31N/c1-21-12-14-24(15-13-21)28(4)18-16-25(17-19-28)29(26-10-7-8-22(2)20-26)27-11-6-5-9-23(27)3/h5-18,22H,19-20H2,1-4H3
InChIKeyNMCCSHFCVVABGA-UHFFFAOYSA-N
MW381.56 g/mol
LogP7.39
Rot. Bonds4

About 2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline

2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline (PubChem CID 143467565) has the molecular formula C28H31N and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline.

Molecular Properties

Compound Name2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline
PubChem CID143467565
Molecular FormulaC28H31N
Molecular Weight381.56 g/mol
Exact Mass381.25
IUPAC Name2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline
SMILESCc1ccc(C2(C)C=CC(N(C3=CC=CC(C)C3)c3ccccc3C)=CC2)cc1
InChIInChI=1S/C28H31N/c1-21-12-14-24(15-13-21)28(4)18-16-25(17-19-28)29(26-10-7-8-22(2)20-26)27-11-6-5-9-23(27)3/h5-18,22H,19-20H2,1-4H3
InChIKeyNMCCSHFCVVABGA-UHFFFAOYSA-N
XLogP7.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline?
The IUPAC name of 2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline (CID 143467565) is 2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline.
What is the SMILES notation for 2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline?
The canonical SMILES for 2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline is Cc1ccc(C2(C)C=CC(N(C3=CC=CC(C)C3)c3ccccc3C)=CC2)cc1.
What is the InChIKey of 2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline?
The InChIKey is NMCCSHFCVVABGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N/c1-21-12-14-24(15-13-21)28(4)18-16-25(17-19-28)29(26-10-7-8-22(2)20-26)27-11-6-5-9-23(27)3/h5-18,22H,19-20H2,1-4H3.
What are the key properties of 2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline?
2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline has a molecular weight of 381.56 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]aniline is sourced from PubChem (CID 143467565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).