1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene

C16H25BrO — CID 66041331

IUPAC1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
SMILESCOc1cccc(CC(CBr)CCC(C)(C)C)c1
InChIInChI=1S/C16H25BrO/c1-16(2,3)9-8-14(12-17)10-13-6-5-7-15(11-13)18-4/h5-7,11,14H,8-10,12H2,1-4H3
InChIKeyUSOXRQBDZWFRBY-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.08
Rot. Bonds6

About 1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene

1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene (PubChem CID 66041331) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
PubChem CID66041331
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
SMILESCOc1cccc(CC(CBr)CCC(C)(C)C)c1
InChIInChI=1S/C16H25BrO/c1-16(2,3)9-8-14(12-17)10-13-6-5-7-15(11-13)18-4/h5-7,11,14H,8-10,12H2,1-4H3
InChIKeyUSOXRQBDZWFRBY-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632
1-[2-(bromomethyl)-5-methoxypentyl]-3-methoxybenzene
CID 66041333
1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
CID 66043341
1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene
CID 114210581
[1-(3-methoxyphenyl)-6,6-dimethylheptan-2-yl]hydrazine
CID 114211444
5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
CID 66041537
6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid
CID 68539848
2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene
CID 66043340
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984617
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane
CID 116525234

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene (CID 66041331) is 1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene is COc1cccc(CC(CBr)CCC(C)(C)C)c1.
What is the InChIKey of 1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene?
The InChIKey is USOXRQBDZWFRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c1-16(2,3)9-8-14(12-17)10-13-6-5-7-15(11-13)18-4/h5-7,11,14H,8-10,12H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene?
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene has a molecular weight of 313.28 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene is sourced from PubChem (CID 66041331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).