1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane

C30H34Cl3N3 — CID 165144588

About 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane

1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane (PubChem CID 165144588) has the molecular formula C30H34Cl3N3 and a molecular weight of 542.98 g/mol. Its IUPAC name is 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane.

Molecular Properties

• Compound Name: 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane
• PubChem CID: 165144588
• Molecular Formula: C30H34Cl3N3
• Molecular Weight: 542.98 g/mol
• Exact Mass: 541.18
• IUPAC Name: 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane
• SMILES: C=C(Nc1cc(NC(=C)C2C(c3cc(C)cc(N)c3)C2(Cl)Cl)ccc1Cl)c1ccc(CC)cc1.CC
• InChI: InChI=1S/C28H28Cl3N3.C2H6/c1-5-19-6-8-20(9-7-19)17(3)34-25-15-23(10-11-24(25)29)33-18(4)26-27(28(26,30)31)21-12-16(2)13-22(32)14-21;1-2/h6-15,26-27,33-34H,3-5,32H2,1-2H3;1-2H3
• InChIKey: LYKMMDDVVWGIOE-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 50.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane?

The IUPAC name of 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane (CID 165144588) is 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane.

What is the SMILES notation for 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane?

The canonical SMILES for 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane is C=C(Nc1cc(NC(=C)C2C(c3cc(C)cc(N)c3)C2(Cl)Cl)ccc1Cl)c1ccc(CC)cc1.CC.

What is the InChIKey of 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane?

The InChIKey is LYKMMDDVVWGIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3N3.C2H6/c1-5-19-6-8-20(9-7-19)17(3)34-25-15-23(10-11-24(25)29)33-18(4)26-27(28(26,30)31)21-12-16(2)13-22(32)14-21;1-2/h6-15,26-27,33-34H,3-5,32H2,1-2H3;1-2H3.

What are the key properties of 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane?

1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane has a molecular weight of 542.98 g/mol, XLogP of 9.42, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane is sourced from PubChem (CID 165144588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).