1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene

C12H17BrO3 — CID 60926789

IUPAC1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
SMILESCOCCCOc1c(CBr)cccc1OC
InChIInChI=1S/C12H17BrO3/c1-14-7-4-8-16-12-10(9-13)5-3-6-11(12)15-2/h3,5-6H,4,7-9H2,1-2H3
InChIKeyWWRUGKYUGFZOCX-UHFFFAOYSA-N
MW289.17 g/mol
LogP3.01
Rot. Bonds7

About 1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene

1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene (PubChem CID 60926789) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
PubChem CID60926789
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
SMILESCOCCCOc1c(CBr)cccc1OC
InChIInChI=1S/C12H17BrO3/c1-14-7-4-8-16-12-10(9-13)5-3-6-11(12)15-2/h3,5-6H,4,7-9H2,1-2H3
InChIKeyWWRUGKYUGFZOCX-UHFFFAOYSA-N
XLogP3.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
2-[3-methoxy-2-(3-methoxypropoxy)phenyl]ethanamine
CID 54935375
1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54957915
1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410402
1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
CID 63534182
2-[3-methoxy-2-(4-methoxybutoxy)phenyl]ethanamine
CID 104648792
2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
CID 43471913
1-[3-methoxy-2-(2-methoxyethoxy)phenyl]propan-2-amine
CID 60907501
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-methoxybenzene
CID 43659017
N-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methoxypropan-1-amine
CID 62572083
2-[2-[2-[2-[2,6-bis(bromomethyl)phenoxy]ethoxy]phenoxy]ethoxy]-1,3-bis(bromomethyl)benzene
CID 71329132
2-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-6-methylpyridine
CID 79260511

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene (CID 60926789) is 1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene is COCCCOc1c(CBr)cccc1OC.
What is the InChIKey of 1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene?
The InChIKey is WWRUGKYUGFZOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3/c1-14-7-4-8-16-12-10(9-13)5-3-6-11(12)15-2/h3,5-6H,4,7-9H2,1-2H3.
What are the key properties of 1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene?
1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene has a molecular weight of 289.17 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene is sourced from PubChem (CID 60926789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).