1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde

C71H82Br3N9O6 — CID 159645450

About 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde

1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde (PubChem CID 159645450) has the molecular formula C71H82Br3N9O6 and a molecular weight of 1397.21 g/mol. Its IUPAC name is 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde.

Molecular Properties

• Compound Name: 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde
• PubChem CID: 159645450
• Molecular Formula: C71H82Br3N9O6
• Molecular Weight: 1397.21 g/mol
• Exact Mass: 1393.39
• IUPAC Name: 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde
• SMILES: BrCc1ccc(Br)cc1.Brc1ccc(COc2ccccc2)cc1.C.C.C.C.C.Cc1ccnc(N)c1N.Cc1ccnc(N)c1[N+](=O)[O-].Cc1ccnc2nc(-c3ccc(COc4ccccc4)cc3)[nH]c12.O=Cc1ccc(COc2ccccc2)cc1
• InChI: InChI=1S/C20H17N3O.C14H12O2.C13H11BrO.C7H6Br2.C6H7N3O2.C6H9N3.5CH4/c1-14-11-12-21-20-18(14)22-19(23-20)16-9-7-15(8-10-16)13-24-17-5-3-2-4-6-17;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13;8-5-6-1-3-7(9)4-2-6;1-4-2-3-8-6(7)5(4)9(10)11;1-4-2-3-9-6(8)5(4)7;;;;;/h2-12H,13H2,1H3,(H,21,22,23);1-10H,11H2;1-9H,10H2;1-4H,5H2;2-3H,1H3,(H2,7,8);2-3H,7H2,1H3,(H2,8,9);5*1H4
• InChIKey: MQXADMLDSLSDIH-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 233.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.21
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde?

The IUPAC name of 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde (CID 159645450) is 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde.

What is the SMILES notation for 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde?

The canonical SMILES for 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde is BrCc1ccc(Br)cc1.Brc1ccc(COc2ccccc2)cc1.C.C.C.C.C.Cc1ccnc(N)c1N.Cc1ccnc(N)c1[N+](=O)[O-].Cc1ccnc2nc(-c3ccc(COc4ccccc4)cc3)[nH]c12.O=Cc1ccc(COc2ccccc2)cc1.

What is the InChIKey of 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde?

The InChIKey is MQXADMLDSLSDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O.C14H12O2.C13H11BrO.C7H6Br2.C6H7N3O2.C6H9N3.5CH4/c1-14-11-12-21-20-18(14)22-19(23-20)16-9-7-15(8-10-16)13-24-17-5-3-2-4-6-17;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13;8-5-6-1-3-7(9)4-2-6;1-4-2-3-8-6(7)5(4)9(10)11;1-4-2-3-9-6(8)5(4)7;;;;;/h2-12H,13H2,1H3,(H,21,22,23);1-10H,11H2;1-9H,10H2;1-4H,5H2;2-3H,1H3,(H2,7,8);2-3H,7H2,1H3,(H2,8,9);5*1H4.

What are the key properties of 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde?

1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde has a molecular weight of 1397.21 g/mol, XLogP of 19.58, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde is sourced from PubChem (CID 159645450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).