N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine

C21H21N — CID 138495122

IUPACN-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine
SMILESC=C/C=C/N(c1ccccc1)C1CCC=Cc2ccccc21
InChIInChI=1S/C21H21N/c1-2-3-17-22(19-13-5-4-6-14-19)21-16-10-8-12-18-11-7-9-15-20(18)21/h2-9,11-15,17,21H,1,10,16H2/b17-3+
InChIKeyVKAKKYQRBYDGLT-IJUHEHPCSA-N
MW287.41 g/mol
LogP5.74
Rot. Bonds4

About N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine

N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine (PubChem CID 138495122) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine
PubChem CID138495122
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC NameN-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine
SMILESC=C/C=C/N(c1ccccc1)C1CCC=Cc2ccccc21
InChIInChI=1S/C21H21N/c1-2-3-17-22(19-13-5-4-6-14-19)21-16-10-8-12-18-11-7-9-15-20(18)21/h2-9,11-15,17,21H,1,10,16H2/b17-3+
InChIKeyVKAKKYQRBYDGLT-IJUHEHPCSA-N
XLogP5.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 55.74
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-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)-1,2-dihydronaphthalen-1-amine
CID 135303303
(1R)-N,N-bis(prop-2-enyl)-1H-inden-1-amine
CID 141284861
6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine
CID 134389055
1,2-dihydronaphthalen-1-ylphosphane
CID 154530712
1-cyclopropyl-1H-indene
CID 15439193
4-(1,2-dihydronaphthalen-1-yl)-N-(4-phenylphenyl)aniline
CID 166860816
4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine
CID 143685234
(1R,4Z,8R)-8-(N-methylanilino)cyclooct-4-en-1-ol
CID 10585628
1-ethenyl-1H-indene;titanium(2+);dichloride
CID 86754272
2-cyclohexyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 134854212
ethane;4-[7-ethenyl-6-[(Z)-prop-1-enyl]-5H-benzo[7]annulen-5-yl]-1-methylpiperidine
CID 143757893
1-prop-2-enoxy-1H-indene
CID 166691848

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine (CID 138495122) is N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine is C=C/C=C/N(c1ccccc1)C1CCC=Cc2ccccc21.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine?
The InChIKey is VKAKKYQRBYDGLT-IJUHEHPCSA-N. The full InChI is InChI=1S/C21H21N/c1-2-3-17-22(19-13-5-4-6-14-19)21-16-10-8-12-18-11-7-9-15-20(18)21/h2-9,11-15,17,21H,1,10,16H2/b17-3+.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine?
N-[(1E)-buta-1,3-dienyl]-N-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine has a molecular weight of 287.41 g/mol, XLogP of 5.74, 4 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-phenyl-8,9-dihydro-7H-benzo[7]annulen-9-amine is sourced from PubChem (CID 138495122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).