N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline

C20H25N — CID 163690684

IUPACN-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline
SMILESC=C/C=C/N(C1=C(CC)C(C)CC=C1)c1ccc(C)cc1
InChIInChI=1S/C20H25N/c1-5-7-15-21(18-13-11-16(3)12-14-18)20-10-8-9-17(4)19(20)6-2/h5,7-8,10-15,17H,1,6,9H2,2-4H3/b15-7+
InChIKeyJSSGARFOLCYUFA-VIZOYTHASA-N
MW279.43 g/mol
LogP5.76
Rot. Bonds5

About N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline

N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline (PubChem CID 163690684) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline
PubChem CID163690684
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC NameN-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline
SMILESC=C/C=C/N(C1=C(CC)C(C)CC=C1)c1ccc(C)cc1
InChIInChI=1S/C20H25N/c1-5-7-15-21(18-13-11-16(3)12-14-18)20-10-8-9-17(4)19(20)6-2/h5,7-8,10-15,17H,1,6,9H2,2-4H3/b15-7+
InChIKeyJSSGARFOLCYUFA-VIZOYTHASA-N
XLogP5.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.76
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-[4-[(3E)-hexa-3,5-dienyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 88855641
N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline
CID 143684993
1-(buta-1,3-dienoxymethyl)-4-methylbenzene
CID 118966136
N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methylaniline
CID 144619681
4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 123227487
(4aS)-N-[4-[4-(N-[(3S)-3-ethenyl-2-propylcyclohexa-1,5-dien-1-yl]anilino)-2-methylphenyl]-3-methylphenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,4a-dihydronaphthalen-1-amine
CID 121420699
N,N,N',N'-tetrakis(4-methylphenyl)ethane-1,2-diamine
CID 118073970
1,6-dimethyl-1,2-dihydronaphthalene
CID 11171128
ethane;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 145303596
N-cyclohepta-1,4,6-trien-1-yl-2,3-dimethyl-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine
CID 145203919
N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine
CID 138495122
1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene
CID 144661005

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline (CID 163690684) is N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline is C=C/C=C/N(C1=C(CC)C(C)CC=C1)c1ccc(C)cc1.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline?
The InChIKey is JSSGARFOLCYUFA-VIZOYTHASA-N. The full InChI is InChI=1S/C20H25N/c1-5-7-15-21(18-13-11-16(3)12-14-18)20-10-8-9-17(4)19(20)6-2/h5,7-8,10-15,17H,1,6,9H2,2-4H3/b15-7+.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline?
N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline has a molecular weight of 279.43 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline is sourced from PubChem (CID 163690684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).