4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline

C22H25N — CID 163765036

IUPAC4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
SMILESCC(C)(C)c1ccc(N(C2=CC=CCC2)c2ccccc2)cc1
InChIInChI=1S/C22H25N/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-8,10-12,14-17H,9,13H2,1-3H3
InChIKeyMBNCVOXGMKOEFU-UHFFFAOYSA-N
MW303.45 g/mol
LogP6.36
Rot. Bonds3

About 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline

4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline (PubChem CID 163765036) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline.

Molecular Properties

Compound Name4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
PubChem CID163765036
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
SMILESCC(C)(C)c1ccc(N(C2=CC=CCC2)c2ccccc2)cc1
InChIInChI=1S/C22H25N/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-8,10-12,14-17H,9,13H2,1-3H3
InChIKeyMBNCVOXGMKOEFU-UHFFFAOYSA-N
XLogP6.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-cyclohexa-1,3-dien-1-yl-4-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 134171912
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline
CID 170319221
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine
CID 143993809
4-tert-butyl-N,N-diphenylaniline
CID 11312667
N-cyclohexa-1,3-dien-1-yl-N-methylaniline
CID 90128279
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine;ethane
CID 143993808
(4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane
CID 145203858
N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline
CID 144565283
6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 70923164
2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 135189546
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline?
The IUPAC name of 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline (CID 163765036) is 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline.
What is the SMILES notation for 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline?
The canonical SMILES for 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline is CC(C)(C)c1ccc(N(C2=CC=CCC2)c2ccccc2)cc1.
What is the InChIKey of 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline?
The InChIKey is MBNCVOXGMKOEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-8,10-12,14-17H,9,13H2,1-3H3.
What are the key properties of 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline?
4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline has a molecular weight of 303.45 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline is sourced from PubChem (CID 163765036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).