1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol

C158H214Br2N2O12 — CID 164986171

About 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol

1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol (PubChem CID 164986171) has the molecular formula C158H214Br2N2O12 and a molecular weight of 2493.26 g/mol. Its IUPAC name is 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol.

Molecular Properties

• Compound Name: 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol
• PubChem CID: 164986171
• Molecular Formula: C158H214Br2N2O12
• Molecular Weight: 2493.26 g/mol
• Exact Mass: 2489.46
• IUPAC Name: 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol
• SMILES: CC(=O)c1c[nH]c2ccccc12.CC(c1ccccc1)C1CCCCC1.CC1C2CCC(O2)C1C(=O)O.CCCC(c1ccccc1)c1ccccc1.CCCC12CC3CC(CC(C3)C1)C2.CCCc1c(C)cccc1OC.CCCc1ccc(Br)cc1.CCCc1ccc(C)cc1C.CCCc1ccc(N(C)C)cc1.CCCc1ccc(O)cc1.CCCc1ccc(OC)cc1.CCCc1ccccc1Br.CCCc1ccccc1C.COC(=O)C1C2CCC(O2)C1C.Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H18.C14H20.C13H22.C11H17N.C11H16O.C11H16.C10H9NO.C10H14O.C10H14.2C9H11Br.C9H14O3.C9H12O.C8H12O3.C8H8O2/c1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15;1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13;1-4-5-10-6-8-11(9-7-10)12(2)3;1-4-6-10-9(2)7-5-8-11(10)12-3;1-4-5-11-7-6-9(2)8-10(11)3;1-7(12)9-6-11-10-5-3-2-4-8(9)10;1-3-4-9-5-7-10(11-2)8-6-9;1-3-6-10-8-5-4-7-9(10)2;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;1-2-3-8-4-6-9(10)7-5-8;1-4-5-2-3-6(11-5)7(4)8(9)10;1-6-4-2-3-5-7(6)8(9)10/h3-8,10-13,16H,2,9H2,1H3;2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3;10-12H,2-9H2,1H3;6-9H,4-5H2,1-3H3;5,7-8H,4,6H2,1-3H3;6-8H,4-5H2,1-3H3;2-6,11H,1H3;5-8H,3-4H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;3-4,6-7H,2,5H2,1H3;4-7H,2-3H2,1H3;5-8H,3-4H2,1-2H3;4-7,10H,2-3H2,1H3;4-7H,2-3H2,1H3,(H,9,10);2-5H,1H3,(H,9,10)
• InChIKey: GEOUFYPWYDNYEZ-UHFFFAOYSA-N
• XLogP: 42.57
• TPSA: 194.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2493.26
LogP ≤ 5	42.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol?

The IUPAC name of 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol (CID 164986171) is 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol.

What is the SMILES notation for 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol?

The canonical SMILES for 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol is CC(=O)c1c[nH]c2ccccc12.CC(c1ccccc1)C1CCCCC1.CC1C2CCC(O2)C1C(=O)O.CCCC(c1ccccc1)c1ccccc1.CCCC12CC3CC(CC(C3)C1)C2.CCCc1c(C)cccc1OC.CCCc1ccc(Br)cc1.CCCc1ccc(C)cc1C.CCCc1ccc(N(C)C)cc1.CCCc1ccc(O)cc1.CCCc1ccc(OC)cc1.CCCc1ccccc1Br.CCCc1ccccc1C.COC(=O)C1C2CCC(O2)C1C.Cc1ccccc1C(=O)O.

What is the InChIKey of 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol?

The InChIKey is GEOUFYPWYDNYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C14H20.C13H22.C11H17N.C11H16O.C11H16.C10H9NO.C10H14O.C10H14.2C9H11Br.C9H14O3.C9H12O.C8H12O3.C8H8O2/c1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15;1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13;1-4-5-10-6-8-11(9-7-10)12(2)3;1-4-6-10-9(2)7-5-8-11(10)12-3;1-4-5-11-7-6-9(2)8-10(11)3;1-7(12)9-6-11-10-5-3-2-4-8(9)10;1-3-4-9-5-7-10(11-2)8-6-9;1-3-6-10-8-5-4-7-9(10)2;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;1-2-3-8-4-6-9(10)7-5-8;1-4-5-2-3-6(11-5)7(4)8(9)10;1-6-4-2-3-5-7(6)8(9)10/h3-8,10-13,16H,2,9H2,1H3;2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3;10-12H,2-9H2,1H3;6-9H,4-5H2,1-3H3;5,7-8H,4,6H2,1-3H3;6-8H,4-5H2,1-3H3;2-6,11H,1H3;5-8H,3-4H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;3-4,6-7H,2,5H2,1H3;4-7H,2-3H2,1H3;5-8H,3-4H2,1-2H3;4-7,10H,2-3H2,1H3;4-7H,2-3H2,1H3,(H,9,10);2-5H,1H3,(H,9,10).

What are the key properties of 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol?

1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol has a molecular weight of 2493.26 g/mol, XLogP of 42.57, 31 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2,4-dimethyl-1-propylbenzene;1-(1H-indol-3-yl)ethanone;1-methoxy-3-methyl-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;1-methyl-2-propylbenzene;1-phenylbutylbenzene;1-propyladamantane;4-propylphenol is sourced from PubChem (CID 164986171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).