1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene

C164H211Br2N3O13S — CID 165109764

About 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene

1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene (PubChem CID 165109764) has the molecular formula C164H211Br2N3O13S and a molecular weight of 2624.37 g/mol. Its IUPAC name is 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene.

Molecular Properties

• Compound Name: 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene
• PubChem CID: 165109764
• Molecular Formula: C164H211Br2N3O13S
• Molecular Weight: 2624.37 g/mol
• Exact Mass: 2620.40
• IUPAC Name: 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene
• SMILES: CC(=O)c1c[nH]c2ccccc12.CC1C2CCC(O2)C1C(=O)O.CCC(C)c1ccccc1.CCCC(c1ccccc1)c1ccccc1.CCCc1ccc(Br)cc1.CCCc1ccc(C)cc1.CCCc1ccc(N(C)C)cc1.CCCc1ccc(OC)cc1.CCCc1ccc(OCCOC)cc1.CCCc1ccccc1Br.CCCc1ccccc1C.CCCc1ccccc1OC.CCCc1cccs1.COC(=O)C1C2CCC(O2)C1C.Cc1cccc(-c2cccc3[nH]ccc23)c1.Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H18.C15H13N.C12H18O2.C11H17N.C10H9NO.2C10H14O.3C10H14.2C9H11Br.C9H14O3.C8H12O3.C8H8O2.C7H10S/c1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15;1-11-4-2-5-12(10-11)13-6-3-7-15-14(13)8-9-16-15;1-3-4-11-5-7-12(8-6-11)14-10-9-13-2;1-4-5-10-6-8-11(9-7-10)12(2)3;1-7(12)9-6-11-10-5-3-2-4-8(9)10;1-3-6-9-7-4-5-8-10(9)11-2;1-3-4-9-5-7-10(11-2)8-6-9;1-3-9(2)10-7-5-4-6-8-10;1-3-6-10-8-5-4-7-9(10)2;1-3-4-10-7-5-9(2)6-8-10;1-2-5-8-6-3-4-7-9(8)10;1-2-3-8-4-6-9(10)7-5-8;1-5-6-3-4-7(12-6)8(5)9(10)11-2;1-4-5-2-3-6(11-5)7(4)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-2-4-7-5-3-6-8-7/h3-8,10-13,16H,2,9H2,1H3;2-10,16H,1H3;5-8H,3-4,9-10H2,1-2H3;6-9H,4-5H2,1-3H3;2-6,11H,1H3;4-5,7-8H,3,6H2,1-2H3;5-8H,3-4H2,1-2H3;4-9H,3H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;5-8H,3-4H2,1-2H3;3-4,6-7H,2,5H2,1H3;4-7H,2-3H2,1H3;5-8H,3-4H2,1-2H3;4-7H,2-3H2,1H3,(H,9,10);2-5H,1H3,(H,9,10);3,5-6H,2,4H2,1H3
• InChIKey: ZTFNBAQETKEOBG-UHFFFAOYSA-N
• XLogP: 43.95
• TPSA: 208.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2624.37
LogP ≤ 5	43.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene?

The IUPAC name of 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene (CID 165109764) is 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene.

What is the SMILES notation for 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene?

The canonical SMILES for 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene is CC(=O)c1c[nH]c2ccccc12.CC1C2CCC(O2)C1C(=O)O.CCC(C)c1ccccc1.CCCC(c1ccccc1)c1ccccc1.CCCc1ccc(Br)cc1.CCCc1ccc(C)cc1.CCCc1ccc(N(C)C)cc1.CCCc1ccc(OC)cc1.CCCc1ccc(OCCOC)cc1.CCCc1ccccc1Br.CCCc1ccccc1C.CCCc1ccccc1OC.CCCc1cccs1.COC(=O)C1C2CCC(O2)C1C.Cc1cccc(-c2cccc3[nH]ccc23)c1.Cc1ccccc1C(=O)O.

What is the InChIKey of 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene?

The InChIKey is ZTFNBAQETKEOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C15H13N.C12H18O2.C11H17N.C10H9NO.2C10H14O.3C10H14.2C9H11Br.C9H14O3.C8H12O3.C8H8O2.C7H10S/c1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15;1-11-4-2-5-12(10-11)13-6-3-7-15-14(13)8-9-16-15;1-3-4-11-5-7-12(8-6-11)14-10-9-13-2;1-4-5-10-6-8-11(9-7-10)12(2)3;1-7(12)9-6-11-10-5-3-2-4-8(9)10;1-3-6-9-7-4-5-8-10(9)11-2;1-3-4-9-5-7-10(11-2)8-6-9;1-3-9(2)10-7-5-4-6-8-10;1-3-6-10-8-5-4-7-9(10)2;1-3-4-10-7-5-9(2)6-8-10;1-2-5-8-6-3-4-7-9(8)10;1-2-3-8-4-6-9(10)7-5-8;1-5-6-3-4-7(12-6)8(5)9(10)11-2;1-4-5-2-3-6(11-5)7(4)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-2-4-7-5-3-6-8-7/h3-8,10-13,16H,2,9H2,1H3;2-10,16H,1H3;5-8H,3-4,9-10H2,1-2H3;6-9H,4-5H2,1-3H3;2-6,11H,1H3;4-5,7-8H,3,6H2,1-2H3;5-8H,3-4H2,1-2H3;4-9H,3H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;5-8H,3-4H2,1-2H3;3-4,6-7H,2,5H2,1H3;4-7H,2-3H2,1H3;5-8H,3-4H2,1-2H3;4-7H,2-3H2,1H3,(H,9,10);2-5H,1H3,(H,9,10);3,5-6H,2,4H2,1H3.

What are the key properties of 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene?

1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene has a molecular weight of 2624.37 g/mol, XLogP of 43.95, 36 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;N,N-dimethyl-4-propylaniline;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;2-propylthiophene is sourced from PubChem (CID 165109764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).