1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene

C15H23BrO — CID 66043341

IUPAC1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
SMILESCCC(C)CC(CBr)Cc1cccc(OC)c1
InChIInChI=1S/C15H23BrO/c1-4-12(2)8-14(11-16)9-13-6-5-7-15(10-13)17-3/h5-7,10,12,14H,4,8-9,11H2,1-3H3
InChIKeyHOQFKQGOHBTXHI-UHFFFAOYSA-N
MW299.25 g/mol
LogP4.68
Rot. Bonds7

About 1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene

1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene (PubChem CID 66043341) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
PubChem CID66043341
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
SMILESCCC(C)CC(CBr)Cc1cccc(OC)c1
InChIInChI=1S/C15H23BrO/c1-4-12(2)8-14(11-16)9-13-6-5-7-15(10-13)17-3/h5-7,10,12,14H,4,8-9,11H2,1-3H3
InChIKeyHOQFKQGOHBTXHI-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.68
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-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
CID 66047710
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331
1-[2-(bromomethyl)-5-methoxypentyl]-3-methoxybenzene
CID 66041333
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
(2R)-N-[(3-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 93345240
1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene
CID 63438806
5-(3-methoxyphenyl)-4-methylpentan-2-ol
CID 64721891
N-ethyl-2-[(3-methoxyphenyl)methyl]butan-1-amine
CID 62530770
2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene
CID 66043340
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984617
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene (CID 66043341) is 1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene is CCC(C)CC(CBr)Cc1cccc(OC)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene?
The InChIKey is HOQFKQGOHBTXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-4-12(2)8-14(11-16)9-13-6-5-7-15(10-13)17-3/h5-7,10,12,14H,4,8-9,11H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene?
1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene has a molecular weight of 299.25 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene is sourced from PubChem (CID 66043341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).