4-(bromomethyl)-1-butoxy-2-methoxybenzene

C12H17BrO2 — CID 43141728

IUPAC4-(bromomethyl)-1-butoxy-2-methoxybenzene
SMILESCCCCOc1ccc(CBr)cc1OC
InChIInChI=1S/C12H17BrO2/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyOHEWIVRMFRIOOM-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.77
Rot. Bonds6

About 4-(bromomethyl)-1-butoxy-2-methoxybenzene

4-(bromomethyl)-1-butoxy-2-methoxybenzene (PubChem CID 43141728) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 4-(bromomethyl)-1-butoxy-2-methoxybenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-butoxy-2-methoxybenzene
PubChem CID43141728
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name4-(bromomethyl)-1-butoxy-2-methoxybenzene
SMILESCCCCOc1ccc(CBr)cc1OC
InChIInChI=1S/C12H17BrO2/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyOHEWIVRMFRIOOM-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-2-hexoxy-1-methoxybenzene
CID 43141756
4-(bromomethyl)-1-(2-fluoroethoxy)-2-methoxybenzene
CID 80694773
(4-butoxy-3-methoxyphenyl)methylazanium
CID 7139463
2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene
CID 103034286
[4-(2-butoxyethoxy)-3-methoxyphenyl]methanol
CID 61035977
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
4-(bromomethyl)-2-methoxy-1-(2-methylpropoxy)benzene
CID 43141726
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
4-(bromomethyl)-2-methoxy-1-(2,2,2-trifluoroethoxy)benzene
CID 43141747

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-butoxy-2-methoxybenzene?
The IUPAC name of 4-(bromomethyl)-1-butoxy-2-methoxybenzene (CID 43141728) is 4-(bromomethyl)-1-butoxy-2-methoxybenzene.
What is the SMILES notation for 4-(bromomethyl)-1-butoxy-2-methoxybenzene?
The canonical SMILES for 4-(bromomethyl)-1-butoxy-2-methoxybenzene is CCCCOc1ccc(CBr)cc1OC.
What is the InChIKey of 4-(bromomethyl)-1-butoxy-2-methoxybenzene?
The InChIKey is OHEWIVRMFRIOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-butoxy-2-methoxybenzene?
4-(bromomethyl)-1-butoxy-2-methoxybenzene has a molecular weight of 273.17 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-butoxy-2-methoxybenzene is sourced from PubChem (CID 43141728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).