N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline

C23H26N2O — CID 17237307

About N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline

N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline (PubChem CID 17237307) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
• PubChem CID: 17237307
• Molecular Formula: C23H26N2O
• Molecular Weight: 346.47 g/mol
• Exact Mass: 346.20
• IUPAC Name: N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
• SMILES: C=CCOc1cccc2c1NC(c1ccc(N(C)C)cc1)C1CC=CC21
• InChI: InChI=1S/C23H26N2O/c1-4-15-26-21-10-6-9-20-18-7-5-8-19(18)22(24-23(20)21)16-11-13-17(14-12-16)25(2)3/h4-7,9-14,18-19,22,24H,1,8,15H2,2-3H3
• InChIKey: SETRMGVIIDYPQW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The IUPAC name of N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline (CID 17237307) is N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline.

What is the SMILES notation for N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The canonical SMILES for N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline is C=CCOc1cccc2c1NC(c1ccc(N(C)C)cc1)C1CC=CC21.

What is the InChIKey of N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The InChIKey is SETRMGVIIDYPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-4-15-26-21-10-6-9-20-18-7-5-8-19(18)22(24-23(20)21)16-11-13-17(14-12-16)25(2)3/h4-7,9-14,18-19,22,24H,1,8,15H2,2-3H3.

What are the key properties of N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline has a molecular weight of 346.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline is sourced from PubChem (CID 17237307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).