1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride

C109H127Br10ClN4O13 — CID 161201612

About 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride

1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride (PubChem CID 161201612) has the molecular formula C109H127Br10ClN4O13 and a molecular weight of 2535.72 g/mol. Its IUPAC name is 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride
• PubChem CID: 161201612
• Molecular Formula: C109H127Br10ClN4O13
• Molecular Weight: 2535.72 g/mol
• Exact Mass: 2524.09
• IUPAC Name: 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride
• SMILES: Cc1c(Br)ccc2c1CCC2=O.Cc1c(Br)ccc2c1CC[C@@H]2N.Cc1c(Br)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(Br)ccc2c1CC[C@H]2O.Cc1c(Br)cccc1C(=O)O.Cc1c(Br)cccc1CBr.Cc1c(Br)cccc1CCC(=O)O.Cc1c(Br)cccc1CCC(=O)OC(C)(C)C.Cc1c(Br)cccc1CO.Cc1c(C#N)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C16H20N2O2.C15H20BrNO2.C14H19BrO2.C10H12BrN.C10H11BrO2.C10H11BrO.C10H9BrO.C8H8Br2.C8H7BrO2.C8H9BrO.ClH/c1-10-11(9-17)5-6-13-12(10)7-8-14(13)18-15(19)20-16(2,3)4;1-9-10-6-8-13(11(10)5-7-12(9)16)17-14(18)19-15(2,3)4;1-10-11(6-5-7-12(10)15)8-9-13(16)17-14(2,3)4;1-6-7-3-5-10(12)8(7)2-4-9(6)11;1-7-8(5-6-10(12)13)3-2-4-9(7)11;2*1-6-7-3-5-10(12)8(7)2-4-9(6)11;1-6-7(5-9)3-2-4-8(6)10;1-5-6(8(10)11)3-2-4-7(5)9;1-6-7(5-10)3-2-4-8(6)9;/h5-6,14H,7-8H2,1-4H3,(H,18,19);5,7,13H,6,8H2,1-4H3,(H,17,18);5-7H,8-9H2,1-4H3;2,4,10H,3,5,12H2,1H3;2-4H,5-6H2,1H3,(H,12,13);2,4,10,12H,3,5H2,1H3;2,4H,3,5H2,1H3;2-4H,5H2,1H3;2-4H,1H3,(H,10,11);2-4,10H,5H2,1H3;1H/t14-;13-;;10-;;10-;;;;;/m00.0.1...../s1
• InChIKey: CPVCDKYCDSXZCQ-BJMOHFATSA-N
• XLogP: 31.56
• TPSA: 284.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2535.72
LogP ≤ 5	31.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride?

The IUPAC name of 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride (CID 161201612) is 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride.

What is the SMILES notation for 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride?

The canonical SMILES for 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride is Cc1c(Br)ccc2c1CCC2=O.Cc1c(Br)ccc2c1CC[C@@H]2N.Cc1c(Br)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(Br)ccc2c1CC[C@H]2O.Cc1c(Br)cccc1C(=O)O.Cc1c(Br)cccc1CBr.Cc1c(Br)cccc1CCC(=O)O.Cc1c(Br)cccc1CCC(=O)OC(C)(C)C.Cc1c(Br)cccc1CO.Cc1c(C#N)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cl.

What is the InChIKey of 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride?

The InChIKey is CPVCDKYCDSXZCQ-BJMOHFATSA-N. The full InChI is InChI=1S/C16H20N2O2.C15H20BrNO2.C14H19BrO2.C10H12BrN.C10H11BrO2.C10H11BrO.C10H9BrO.C8H8Br2.C8H7BrO2.C8H9BrO.ClH/c1-10-11(9-17)5-6-13-12(10)7-8-14(13)18-15(19)20-16(2,3)4;1-9-10-6-8-13(11(10)5-7-12(9)16)17-14(18)19-15(2,3)4;1-10-11(6-5-7-12(10)15)8-9-13(16)17-14(2,3)4;1-6-7-3-5-10(12)8(7)2-4-9(6)11;1-7-8(5-6-10(12)13)3-2-4-9(7)11;2*1-6-7-3-5-10(12)8(7)2-4-9(6)11;1-6-7(5-9)3-2-4-8(6)10;1-5-6(8(10)11)3-2-4-7(5)9;1-6-7(5-10)3-2-4-8(6)9;/h5-6,14H,7-8H2,1-4H3,(H,18,19);5,7,13H,6,8H2,1-4H3,(H,17,18);5-7H,8-9H2,1-4H3;2,4,10H,3,5,12H2,1H3;2-4H,5-6H2,1H3,(H,12,13);2,4,10,12H,3,5H2,1H3;2,4H,3,5H2,1H3;2-4H,5H2,1H3;2-4H,1H3,(H,10,11);2-4,10H,5H2,1H3;1H/t14-;13-;;10-;;10-;;;;;/m00.0.1...../s1.

What are the key properties of 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride?

1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride has a molecular weight of 2535.72 g/mol, XLogP of 31.56, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-(bromomethyl)-2-methylbenzene;3-bromo-2-methylbenzoic acid;(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-amine;(1R)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-ol;5-bromo-4-methyl-2,3-dihydroinden-1-one;(3-bromo-2-methylphenyl)methanol;3-(3-bromo-2-methylphenyl)propanoic acid;tert-butyl N-[(1S)-5-bromo-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl 3-(3-bromo-2-methylphenyl)propanoate;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride is sourced from PubChem (CID 161201612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).