4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile

C₂₀H₂₃N₃ — CID 144917202

About 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile

4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile (PubChem CID 144917202) has the molecular formula C₂₀H₂₃N₃ and a molecular weight of 305.43 g/mol. Its IUPAC name is 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile
• PubChem CID: 144917202
• Molecular Formula: C₂₀H₂₃N₃
• Molecular Weight: 305.43 g/mol
• Exact Mass: 305.19
• IUPAC Name: 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile
• SMILES: Cc1ccc(C(N)(CCC2CC2)c2ccc(C#N)cc2)cc1N
• InChI: InChI=1S/C20H23N3/c1-14-2-7-18(12-19(14)22)20(23,11-10-15-3-4-15)17-8-5-16(13-21)6-9-17/h2,5-9,12,15H,3-4,10-11,22-23H2,1H3
• InChIKey: MDKXZXLONNCVKE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 75.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.43
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile?

The IUPAC name of 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile (CID 144917202) is 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile.

What is the SMILES notation for 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile?

The canonical SMILES for 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile is Cc1ccc(C(N)(CCC2CC2)c2ccc(C#N)cc2)cc1N.

What is the InChIKey of 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile?

The InChIKey is MDKXZXLONNCVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3/c1-14-2-7-18(12-19(14)22)20(23,11-10-15-3-4-15)17-8-5-16(13-21)6-9-17/h2,5-9,12,15H,3-4,10-11,22-23H2,1H3.

What are the key properties of 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile?

4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile has a molecular weight of 305.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile is sourced from PubChem (CID 144917202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144917202 — identifiers, structure, computed properties (public domain)

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