1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene

C17H19BrO2 — CID 43174682

IUPAC1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene
SMILESCCOc1cccc(CBr)c1OCc1cccc(C)c1
InChIInChI=1S/C17H19BrO2/c1-3-19-16-9-5-8-15(11-18)17(16)20-12-14-7-4-6-13(2)10-14/h4-10H,3,11-12H2,1-2H3
InChIKeyNQTLWCRKTPAWFQ-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.87
Rot. Bonds6

About 1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene

1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene (PubChem CID 43174682) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene
PubChem CID43174682
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene
SMILESCCOc1cccc(CBr)c1OCc1cccc(C)c1
InChIInChI=1S/C17H19BrO2/c1-3-19-16-9-5-8-15(11-18)17(16)20-12-14-7-4-6-13(2)10-14/h4-10H,3,11-12H2,1-2H3
InChIKeyNQTLWCRKTPAWFQ-UHFFFAOYSA-N
XLogP4.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.87
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-bromophenyl)methoxy]-3-ethoxybenzene
CID 43366838
[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine
CID 43626842
5-(bromomethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methoxy]benzene
CID 43516816
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-ethoxybenzene
CID 43659013
1-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]propan-2-amine
CID 60906569
2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile
CID 43366847
2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile
CID 43366835
[3-ethoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methanamine
CID 60880025
[3-ethoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methanol
CID 43366742
3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]benzaldehyde
CID 1342243
(1R)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994225
(1S)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994223

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene?
The IUPAC name of 1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene (CID 43174682) is 1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene is CCOc1cccc(CBr)c1OCc1cccc(C)c1.
What is the InChIKey of 1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene?
The InChIKey is NQTLWCRKTPAWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-3-19-16-9-5-8-15(11-18)17(16)20-12-14-7-4-6-13(2)10-14/h4-10H,3,11-12H2,1-2H3.
What are the key properties of 1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene?
1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene has a molecular weight of 335.24 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene is sourced from PubChem (CID 43174682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).