N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine

C₁₆H₁₇N₃O₂ — CID 63283095

About N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine

N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine (PubChem CID 63283095) has the molecular formula C₁₆H₁₇N₃O₂ and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine.

Molecular Properties

• Compound Name: N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine
• PubChem CID: 63283095
• Molecular Formula: C₁₆H₁₇N₃O₂
• Molecular Weight: 283.33 g/mol
• Exact Mass: 283.13
• IUPAC Name: N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine
• SMILES: Cc1ccc(Nc2ccc3c(c2)CCCN3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C16H17N3O2/c1-11-4-5-14(10-16(11)19(20)21)18-13-6-7-15-12(9-13)3-2-8-17-15/h4-7,9-10,17-18H,2-3,8H2,1H3
• InChIKey: BSHFCYJLLVUNQN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 67.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.33
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine?

The IUPAC name of N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine (CID 63283095) is N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine.

What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine?

The canonical SMILES for N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine is Cc1ccc(Nc2ccc3c(c2)CCCN3)cc1[N+](=O)[O-].

What is the InChIKey of N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine?

The InChIKey is BSHFCYJLLVUNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-4-5-14(10-16(11)19(20)21)18-13-6-7-15-12(9-13)3-2-8-17-15/h4-7,9-10,17-18H,2-3,8H2,1H3.

What are the key properties of N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine?

N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine has a molecular weight of 283.33 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine is sourced from PubChem (CID 63283095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63283095 — identifiers, structure, computed properties (public domain)

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