(E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine

C₁₂H₁₇N₃ — CID 155712528

About (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine

(E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine (PubChem CID 155712528) has the molecular formula C₁₂H₁₇N₃ and a molecular weight of 203.29 g/mol. Its IUPAC name is (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine.

Molecular Properties

• Compound Name: (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine
• PubChem CID: 155712528
• Molecular Formula: C₁₂H₁₇N₃
• Molecular Weight: 203.29 g/mol
• Exact Mass: 203.14
• IUPAC Name: (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine
• SMILES: CNC(/C=N/Cc1cccc(C)c1)=C/N
• InChI: InChI=1S/C12H17N3/c1-10-4-3-5-11(6-10)8-15-9-12(7-13)14-2/h3-7,9,14H,8,13H2,1-2H3/b12-7+,15-9+
• InChIKey: OUIHVIBNFMPFNB-VJTWTVCVSA-N
• XLogP: 1.59
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	203.29
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine?

The IUPAC name of (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine (CID 155712528) is (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine.

What is the SMILES notation for (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine?

The canonical SMILES for (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine is CNC(/C=N/Cc1cccc(C)c1)=C/N.

What is the InChIKey of (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine?

The InChIKey is OUIHVIBNFMPFNB-VJTWTVCVSA-N. The full InChI is InChI=1S/C12H17N3/c1-10-4-3-5-11(6-10)8-15-9-12(7-13)14-2/h3-7,9,14H,8,13H2,1-2H3/b12-7+,15-9+.

What are the key properties of (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine?

(E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine has a molecular weight of 203.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-N-methyl-3-[(3-methylphenyl)methylimino]prop-1-ene-1,2-diamine is sourced from PubChem (CID 155712528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155712528 — identifiers, structure, computed properties (public domain)

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