N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

C28H30BrN3 — CID 158154455

About N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 158154455) has the molecular formula C28H30BrN3 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 158154455
• Molecular Formula: C28H30BrN3
• Molecular Weight: 488.47 g/mol
• Exact Mass: 487.16
• IUPAC Name: N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: Cc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1cccc(CNCCN(C)C)c1
• InChI: InChI=1S/C28H30BrN3/c1-21-7-4-5-10-26(21)32-27(23-11-13-25(29)14-12-23)15-16-28(32)24-9-6-8-22(19-24)20-30-17-18-31(2)3/h4-16,19,30H,17-18,20H2,1-3H3
• InChIKey: FVMVRDCBBSHEPK-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 20.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 158154455) is N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is Cc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1cccc(CNCCN(C)C)c1.

What is the InChIKey of N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is FVMVRDCBBSHEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3/c1-21-7-4-5-10-26(21)32-27(23-11-13-25(29)14-12-23)15-16-28(32)24-9-6-8-22(19-24)20-30-17-18-31(2)3/h4-16,19,30H,17-18,20H2,1-3H3.

What are the key properties of N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 488.47 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 158154455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).