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

C24H30N2O — CID 17237304

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

N,N-dimethyl-4-[6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]aniline (PubChem CID 17237304) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is N,N-dimethyl-4-[6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]aniline
• PubChem CID: 17237304
• Molecular Formula: C24H30N2O
• Molecular Weight: 362.52 g/mol
• Exact Mass: 362.24
• IUPAC Name: N,N-dimethyl-4-[6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]aniline
• SMILES: CC(C)COc1cccc2c1NC(c1ccc(N(C)C)cc1)C1CC=CC21
• InChI: InChI=1S/C24H30N2O/c1-16(2)15-27-22-10-6-9-21-19-7-5-8-20(19)23(25-24(21)22)17-11-13-18(14-12-17)26(3)4/h5-7,9-14,16,19-20,23,25H,8,15H2,1-4H3
• InChIKey: METVPSDTCMCLGR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.52
LogP ≤ 5	5.61
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-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]aniline?

The IUPAC name of N,N-dimethyl-4-[6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]aniline (CID 17237304) is N,N-dimethyl-4-[6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]aniline.

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

The canonical SMILES for N,N-dimethyl-4-[6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]aniline is CC(C)COc1cccc2c1NC(c1ccc(N(C)C)cc1)C1CC=CC21.

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

The InChIKey is METVPSDTCMCLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O/c1-16(2)15-27-22-10-6-9-21-19-7-5-8-20(19)23(25-24(21)22)17-11-13-18(14-12-17)26(3)4/h5-7,9-14,16,19-20,23,25H,8,15H2,1-4H3.

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

N,N-dimethyl-4-[6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]aniline has a molecular weight of 362.52 g/mol, XLogP of 5.61, 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-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]aniline is sourced from PubChem (CID 17237304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).