1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene

C13H19BrO2 — CID 61269278

IUPAC1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
SMILESCOc1ccc(CBr)c(OCCC(C)C)c1
InChIInChI=1S/C13H19BrO2/c1-10(2)6-7-16-13-8-12(15-3)5-4-11(13)9-14/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyCOPIAFAZGFJVJL-UHFFFAOYSA-N
MW287.20 g/mol
LogP4.01
Rot. Bonds6

About 1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene

1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene (PubChem CID 61269278) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
PubChem CID61269278
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
SMILESCOc1ccc(CBr)c(OCCC(C)C)c1
InChIInChI=1S/C13H19BrO2/c1-10(2)6-7-16-13-8-12(15-3)5-4-11(13)9-14/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyCOPIAFAZGFJVJL-UHFFFAOYSA-N
XLogP4.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-(2-fluoroethoxy)-4-methoxybenzene
CID 80694443
1-[4-methoxy-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 61268710
1-(bromomethyl)-2-(2-ethoxyethoxy)-4-methoxybenzene
CID 61267808
2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
CID 59245479
N-[[4-methoxy-2-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 61267983
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid
CID 104706043
1-(bromomethyl)-4-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63534360
1-(bromomethyl)-4-methoxy-2-[(3-methoxyphenyl)methoxy]benzene
CID 61267436
2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene
CID 104707260
1-(bromomethyl)-2-[(4-chlorophenyl)methoxy]-4-methoxybenzene
CID 63534195
4-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 61060048

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene?
The IUPAC name of 1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene (CID 61269278) is 1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene is COc1ccc(CBr)c(OCCC(C)C)c1.
What is the InChIKey of 1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene?
The InChIKey is COPIAFAZGFJVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-10(2)6-7-16-13-8-12(15-3)5-4-11(13)9-14/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene?
1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene has a molecular weight of 287.20 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene is sourced from PubChem (CID 61269278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).