5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene

C16H25BrO4 — CID 61484428

IUPAC5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene
SMILESCOc1cc(CBr)cc(OC)c1OCCOCCC(C)C
InChIInChI=1S/C16H25BrO4/c1-12(2)5-6-20-7-8-21-16-14(18-3)9-13(11-17)10-15(16)19-4/h9-10,12H,5-8,11H2,1-4H3
InChIKeyHPFZHZOXINGZHN-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.04
Rot. Bonds10

About 5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene

5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene (PubChem CID 61484428) has the molecular formula C16H25BrO4 and a molecular weight of 361.28 g/mol. Its IUPAC name is 5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene.

Molecular Properties

Compound Name5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene
PubChem CID61484428
Molecular FormulaC16H25BrO4
Molecular Weight361.28 g/mol
Exact Mass360.09
IUPAC Name5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene
SMILESCOc1cc(CBr)cc(OC)c1OCCOCCC(C)C
InChIInChI=1S/C16H25BrO4/c1-12(2)5-6-20-7-8-21-16-14(18-3)9-13(11-17)10-15(16)19-4/h9-10,12H,5-8,11H2,1-4H3
InChIKeyHPFZHZOXINGZHN-UHFFFAOYSA-N
XLogP4.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490499
[4-methoxy-3-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 61484214
1-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 43622288
5-(bromomethyl)-2-ethoxy-1,3-dimethoxybenzene
CID 43516810
1-[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]-N-methylmethanamine
CID 61484059
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 61484060
2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene
CID 104707260
1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene
CID 101021543
N-[[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 63057850
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene?
The IUPAC name of 5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene (CID 61484428) is 5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene.
What is the SMILES notation for 5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene?
The canonical SMILES for 5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene is COc1cc(CBr)cc(OC)c1OCCOCCC(C)C.
What is the InChIKey of 5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene?
The InChIKey is HPFZHZOXINGZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO4/c1-12(2)5-6-20-7-8-21-16-14(18-3)9-13(11-17)10-15(16)19-4/h9-10,12H,5-8,11H2,1-4H3.
What are the key properties of 5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene?
5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene has a molecular weight of 361.28 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene is sourced from PubChem (CID 61484428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).