3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline

C28H30N2 — CID 166797311

IUPAC3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline
SMILESCC1=CCC(c2cc(N)cc(-c3ccc(C)cc3C)c2)C(C)=C1c1cccc(N)c1
InChIInChI=1S/C28H30N2/c1-17-8-10-26(19(3)12-17)22-13-23(16-25(30)15-22)27-11-9-18(2)28(20(27)4)21-6-5-7-24(29)14-21/h5-10,12-16,27H,11,29-30H2,1-4H3
InChIKeyHNGKTGBJPRVAFI-UHFFFAOYSA-N
MW394.56 g/mol
LogP7.04
Rot. Bonds3

About 3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline

3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline (PubChem CID 166797311) has the molecular formula C28H30N2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline
PubChem CID166797311
Molecular FormulaC28H30N2
Molecular Weight394.56 g/mol
Exact Mass394.24
IUPAC Name3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline
SMILESCC1=CCC(c2cc(N)cc(-c3ccc(C)cc3C)c2)C(C)=C1c1cccc(N)c1
InChIInChI=1S/C28H30N2/c1-17-8-10-26(19(3)12-17)22-13-23(16-25(30)15-22)27-11-9-18(2)28(20(27)4)21-6-5-7-24(29)14-21/h5-10,12-16,27H,11,29-30H2,1-4H3
InChIKeyHNGKTGBJPRVAFI-UHFFFAOYSA-N
XLogP7.04
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-aminophenyl)-2,4-dimethylphenyl]-5-(2,4-dimethylphenyl)aniline
CID 167228180
3-[2-(3,5-dimethylphenyl)-5-methylphenyl]aniline
CID 146475197
1-[3-(2,4-dimethylphenyl)phenyl]-2,4-dimethylbenzene
CID 90996196
3-(4-chloro-2-methylphenyl)aniline
CID 172652401
1-(2,4-dimethylphenyl)-3,5-diphenylbenzene
CID 20766179
2-(3-cyclobutylphenyl)-5-methylaniline
CID 114605152
3-(2,4-dimethylphenyl)phenol
CID 53218508
3-(2,4-dimethylphenyl)-4-methylaniline
CID 63334523
6-(3-aminophenyl)-2,3-dimethylaniline
CID 68785658
3-methylaniline
CID 7934
2-[3-(2,4-dimethylphenyl)phenyl]ethanamine
CID 82115094
3-(2,4-difluoro-5-methylphenyl)aniline
CID 79733075

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline?
The IUPAC name of 3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline (CID 166797311) is 3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline.
What is the SMILES notation for 3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline?
The canonical SMILES for 3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline is CC1=CCC(c2cc(N)cc(-c3ccc(C)cc3C)c2)C(C)=C1c1cccc(N)c1.
What is the InChIKey of 3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline?
The InChIKey is HNGKTGBJPRVAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2/c1-17-8-10-26(19(3)12-17)22-13-23(16-25(30)15-22)27-11-9-18(2)28(20(27)4)21-6-5-7-24(29)14-21/h5-10,12-16,27H,11,29-30H2,1-4H3.
What are the key properties of 3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline?
3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline has a molecular weight of 394.56 g/mol, XLogP of 7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]-5-(2,4-dimethylphenyl)aniline is sourced from PubChem (CID 166797311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).