2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine

C80H77Br4N5O4 — CID 161024378

About 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine

2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine (PubChem CID 161024378) has the molecular formula C80H77Br4N5O4 and a molecular weight of 1492.14 g/mol. Its IUPAC name is 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine
• PubChem CID: 161024378
• Molecular Formula: C80H77Br4N5O4
• Molecular Weight: 1492.14 g/mol
• Exact Mass: 1487.27
• IUPAC Name: 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCBr.Cc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1ccc(C(=O)O)cc1.Cc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1ccc(CO)cc1.Cc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1ccc(COCCN(C)C)cc1
• InChI: InChI=1S/C28H29BrN2O.C24H18BrNO2.C24H20BrNO.C4H10BrN/c1-21-6-4-5-7-26(21)31-27(16-17-28(31)24-12-14-25(29)15-13-24)23-10-8-22(9-11-23)20-32-19-18-30(2)3;1-16-4-2-3-5-21(16)26-22(17-6-8-19(9-7-17)24(27)28)14-15-23(26)18-10-12-20(25)13-11-18;1-17-4-2-3-5-22(17)26-23(19-8-6-18(16-27)7-9-19)14-15-24(26)20-10-12-21(25)13-11-20;1-6(2)4-3-5/h4-17H,18-20H2,1-3H3;2-15H,1H3,(H,27,28);2-15,27H,16H2,1H3;3-4H2,1-2H3
• InChIKey: TYUCXUZXAUDTFY-UHFFFAOYSA-N
• XLogP: 20.86
• TPSA: 88.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1492.14
LogP ≤ 5	20.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine (CID 161024378) is 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine is CN(C)CCBr.Cc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1ccc(C(=O)O)cc1.Cc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1ccc(CO)cc1.Cc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1ccc(COCCN(C)C)cc1.

What is the InChIKey of 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?

The InChIKey is TYUCXUZXAUDTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O.C24H18BrNO2.C24H20BrNO.C4H10BrN/c1-21-6-4-5-7-26(21)31-27(16-17-28(31)24-12-14-25(29)15-13-24)23-10-8-22(9-11-23)20-32-19-18-30(2)3;1-16-4-2-3-5-21(16)26-22(17-6-8-19(9-7-17)24(27)28)14-15-23(26)18-10-12-20(25)13-11-18;1-17-4-2-3-5-22(17)26-23(19-8-6-18(16-27)7-9-19)14-15-24(26)20-10-12-21(25)13-11-20;1-6(2)4-3-5/h4-17H,18-20H2,1-3H3;2-15H,1H3,(H,27,28);2-15,27H,16H2,1H3;3-4H2,1-2H3.

What are the key properties of 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?

2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine has a molecular weight of 1492.14 g/mol, XLogP of 20.86, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 161024378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).