N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline

C21H22N2 — CID 163616793

IUPACN-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline
SMILESCC/C(=C\C=C\Nc1ccccc1)c1nccc2c1CCC=C2
InChIInChI=1S/C21H22N2/c1-2-17(10-8-15-22-19-11-4-3-5-12-19)21-20-13-7-6-9-18(20)14-16-23-21/h3-6,8-12,14-16,22H,2,7,13H2,1H3/b15-8+,17-10+
InChIKeyHKRDVVPMTRVALD-SOWNIVKUSA-N
MW302.42 g/mol
LogP5.46
Rot. Bonds5

About N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline

N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline (PubChem CID 163616793) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline.

Molecular Properties

Compound NameN-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline
PubChem CID163616793
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC NameN-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline
SMILESCC/C(=C\C=C\Nc1ccccc1)c1nccc2c1CCC=C2
InChIInChI=1S/C21H22N2/c1-2-17(10-8-15-22-19-11-4-3-5-12-19)21-20-13-7-6-9-18(20)14-16-23-21/h3-6,8-12,14-16,22H,2,7,13H2,1H3/b15-8+,17-10+
InChIKeyHKRDVVPMTRVALD-SOWNIVKUSA-N
XLogP5.46
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline?
The IUPAC name of N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline (CID 163616793) is N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline.
What is the SMILES notation for N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline?
The canonical SMILES for N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline is CC/C(=C\C=C\Nc1ccccc1)c1nccc2c1CCC=C2.
What is the InChIKey of N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline?
The InChIKey is HKRDVVPMTRVALD-SOWNIVKUSA-N. The full InChI is InChI=1S/C21H22N2/c1-2-17(10-8-15-22-19-11-4-3-5-12-19)21-20-13-7-6-9-18(20)14-16-23-21/h3-6,8-12,14-16,22H,2,7,13H2,1H3/b15-8+,17-10+.
What are the key properties of N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline?
N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline has a molecular weight of 302.42 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline is sourced from PubChem (CID 163616793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).