(1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine

C39H39N3 — CID 142969905

IUPAC(1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine
SMILESCCC=C(/C=C\C=C/N)c1ccccc1C.N/C=C\C=C/C1=C[C@@H](c2ccccc2-c2ccccn2)c2ccccc21
InChIInChI=1S/C24H20N2.C15H19N/c25-15-7-5-9-18-17-23(20-11-2-1-10-19(18)20)21-12-3-4-13-22(21)24-14-6-8-16-26-24;1-3-8-14(10-6-7-12-16)15-11-5-4-9-13(15)2/h1-17,23H,25H2;4-12H,3,16H2,1-2H3/b9-5-,15-7-;10-6-,12-7-,14-8?/t23-;/m1./s1
InChIKeyWZRPYRCKDUUAQP-YMYXPTRQSA-N
MW549.76 g/mol
LogP9.12
Rot. Bonds8

About (1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine

(1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine (PubChem CID 142969905) has the molecular formula C39H39N3 and a molecular weight of 549.76 g/mol. Its IUPAC name is (1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine
PubChem CID142969905
Molecular FormulaC39H39N3
Molecular Weight549.76 g/mol
Exact Mass549.31
IUPAC Name(1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine
SMILESCCC=C(/C=C\C=C/N)c1ccccc1C.N/C=C\C=C/C1=C[C@@H](c2ccccc2-c2ccccn2)c2ccccc21
InChIInChI=1S/C24H20N2.C15H19N/c25-15-7-5-9-18-17-23(20-11-2-1-10-19(18)20)21-12-3-4-13-22(21)24-14-6-8-16-26-24;1-3-8-14(10-6-7-12-16)15-11-5-4-9-13(15)2/h1-17,23H,25H2;4-12H,3,16H2,1-2H3/b9-5-,15-7-;10-6-,12-7-,14-8?/t23-;/m1./s1
InChIKeyWZRPYRCKDUUAQP-YMYXPTRQSA-N
XLogP9.12
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine?
The IUPAC name of (1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine (CID 142969905) is (1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine is CCC=C(/C=C\C=C/N)c1ccccc1C.N/C=C\C=C/C1=C[C@@H](c2ccccc2-c2ccccn2)c2ccccc21.
What is the InChIKey of (1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine?
The InChIKey is WZRPYRCKDUUAQP-YMYXPTRQSA-N. The full InChI is InChI=1S/C24H20N2.C15H19N/c25-15-7-5-9-18-17-23(20-11-2-1-10-19(18)20)21-12-3-4-13-22(21)24-14-6-8-16-26-24;1-3-8-14(10-6-7-12-16)15-11-5-4-9-13(15)2/h1-17,23H,25H2;4-12H,3,16H2,1-2H3/b9-5-,15-7-;10-6-,12-7-,14-8?/t23-;/m1./s1.
What are the key properties of (1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine?
(1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine has a molecular weight of 549.76 g/mol, XLogP of 9.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-(2-methylphenyl)octa-1,3,5-trien-1-amine;(1Z,3Z)-4-[(3R)-3-(2-pyridin-2-ylphenyl)-3H-inden-1-yl]buta-1,3-dien-1-amine is sourced from PubChem (CID 142969905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).