N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline

C28H31N — CID 159225256

IUPACN-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline
SMILESC=CC(=C)c1ccc(N(c2ccc(CC)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31N/c1-7-21(3)23-11-17-26(18-12-23)29(25-15-9-22(8-2)10-16-25)27-19-13-24(14-20-27)28(4,5)6/h7,9-20H,1,3,8H2,2,4-6H3
InChIKeyKSEZHMFFNZOGGO-UHFFFAOYSA-N
MW381.56 g/mol
LogP8.22
Rot. Bonds6

About N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline

N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline (PubChem CID 159225256) has the molecular formula C28H31N and a molecular weight of 381.56 g/mol. Its IUPAC name is N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline.

Molecular Properties

Compound NameN-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline
PubChem CID159225256
Molecular FormulaC28H31N
Molecular Weight381.56 g/mol
Exact Mass381.25
IUPAC NameN-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline
SMILESC=CC(=C)c1ccc(N(c2ccc(CC)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31N/c1-7-21(3)23-11-17-26(18-12-23)29(25-15-9-22(8-2)10-16-25)27-19-13-24(14-20-27)28(4,5)6/h7,9-20H,1,3,8H2,2,4-6H3
InChIKeyKSEZHMFFNZOGGO-UHFFFAOYSA-N
XLogP8.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(4-tert-butylphenyl)-4-ethylaniline
CID 59863448
N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4-ethylphenyl)aniline
CID 59863422
N-(4-tert-butylphenyl)-N-(4-ethylphenyl)-4-methylaniline
CID 142034446
1-tert-butyl-4-ethylbenzene
CID 157359507
1-N,1-N,4-N,4-N-tetrakis(4-ethylphenyl)benzene-1,4-diamine
CID 58862530
N-(4-tert-butylphenyl)-4-[(E)-3-[4-(N-(4-tert-butylphenyl)anilino)phenyl]but-2-en-2-yl]-N-phenylaniline
CID 157179618
butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene
CID 142361555
4-tert-butyl-N,N-diphenylaniline
CID 11312667
ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene
CID 143259588
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 90869700
1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene
CID 171509592

Frequently Asked Questions

What is the IUPAC name of N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline?
The IUPAC name of N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline (CID 159225256) is N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline.
What is the SMILES notation for N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline?
The canonical SMILES for N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline is C=CC(=C)c1ccc(N(c2ccc(CC)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline?
The InChIKey is KSEZHMFFNZOGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N/c1-7-21(3)23-11-17-26(18-12-23)29(25-15-9-22(8-2)10-16-25)27-19-13-24(14-20-27)28(4,5)6/h7,9-20H,1,3,8H2,2,4-6H3.
What are the key properties of N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline?
N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline has a molecular weight of 381.56 g/mol, XLogP of 8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline is sourced from PubChem (CID 159225256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).