(E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine

C25H33NO — CID 142190263

About (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine

(E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine (PubChem CID 142190263) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine.

Molecular Properties

• Compound Name: (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine
• PubChem CID: 142190263
• Molecular Formula: C25H33NO
• Molecular Weight: 363.55 g/mol
• Exact Mass: 363.26
• IUPAC Name: (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine
• SMILES: C/C(C1=CCCC=C1)=C(/C)C(N[C@@H](C)C1CC=C2C=CC=CC2C1)[C@@H]1CO1
• InChI: InChI=1S/C25H33NO/c1-17(20-9-5-4-6-10-20)18(2)25(24-16-27-24)26-19(3)22-14-13-21-11-7-8-12-23(21)15-22/h5,7-13,19,22-26H,4,6,14-16H2,1-3H3/b18-17+/t19-,22?,23?,24-,25?/m0/s1
• InChIKey: AYMQJQDQDVZSSK-BGQJBBKGSA-N
• XLogP: 5.42
• TPSA: 24.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine?

The IUPAC name of (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine (CID 142190263) is (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine.

What is the SMILES notation for (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine?

The canonical SMILES for (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine is C/C(C1=CCCC=C1)=C(/C)C(N[C@@H](C)C1CC=C2C=CC=CC2C1)[C@@H]1CO1.

What is the InChIKey of (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine?

The InChIKey is AYMQJQDQDVZSSK-BGQJBBKGSA-N. The full InChI is InChI=1S/C25H33NO/c1-17(20-9-5-4-6-10-20)18(2)25(24-16-27-24)26-19(3)22-14-13-21-11-7-8-12-23(21)15-22/h5,7-13,19,22-26H,4,6,14-16H2,1-3H3/b18-17+/t19-,22?,23?,24-,25?/m0/s1.

What are the key properties of (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine?

(E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine has a molecular weight of 363.55 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1S)-1-(1,2,3,8a-tetrahydronaphthalen-2-yl)ethyl]-3-cyclohexa-1,5-dien-1-yl-2-methyl-1-[(2R)-oxiran-2-yl]but-2-en-1-amine is sourced from PubChem (CID 142190263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).