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

C14H21BrO3 — CID 103034286

IUPAC4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene
SMILESCOc1cc(CBr)ccc1OCCC(C)(C)OC
InChIInChI=1S/C14H21BrO3/c1-14(2,17-4)7-8-18-12-6-5-11(10-15)9-13(12)16-3/h5-6,9H,7-8,10H2,1-4H3
InChIKeyDGXCYGJWWDTJRD-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.78
Rot. Bonds7

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

4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene (PubChem CID 103034286) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene
PubChem CID103034286
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene
SMILESCOc1cc(CBr)ccc1OCCC(C)(C)OC
InChIInChI=1S/C14H21BrO3/c1-14(2,17-4)7-8-18-12-6-5-11(10-15)9-13(12)16-3/h5-6,9H,7-8,10H2,1-4H3
InChIKeyDGXCYGJWWDTJRD-UHFFFAOYSA-N
XLogP3.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
4-(bromomethyl)-1-(2-fluoroethoxy)-2-methoxybenzene
CID 80694773
(1S)-1-[3-methoxy-4-(3-methoxy-3-methylbutoxy)phenyl]ethanol
CID 103034187
4-(bromomethyl)-2-methoxy-1-(2,2,2-trifluoroethoxy)benzene
CID 43141747
4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene
CID 63535512
4-(bromomethyl)-2-methoxy-1-(2-methylpropoxy)benzene
CID 43141726
3-methoxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
CID 103033943
4-(bromomethyl)-1-[(4-bromophenyl)methoxy]-2-methoxybenzene
CID 43141748
4-(bromomethyl)-2-hexoxy-1-methoxybenzene
CID 43141756
4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 102974983
4-(bromomethyl)-1-[(3-bromophenyl)methoxy]-2-methoxybenzene
CID 43324722
2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]pyrimidine
CID 62699007

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene?
The IUPAC name of 4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene (CID 103034286) is 4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene.
What is the SMILES notation for 4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene?
The canonical SMILES for 4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene is COc1cc(CBr)ccc1OCCC(C)(C)OC.
What is the InChIKey of 4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene?
The InChIKey is DGXCYGJWWDTJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-14(2,17-4)7-8-18-12-6-5-11(10-15)9-13(12)16-3/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene?
4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene has a molecular weight of 317.22 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene is sourced from PubChem (CID 103034286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).