1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene

C17H27BrO2 — CID 66049145

IUPAC1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene
SMILESCCCCC(CC)(CBr)CCOc1ccc(OC)cc1
InChIInChI=1S/C17H27BrO2/c1-4-6-11-17(5-2,14-18)12-13-20-16-9-7-15(19-3)8-10-16/h7-10H,4-6,11-14H2,1-3H3
InChIKeyVVESOMCIRKTVBW-UHFFFAOYSA-N
MW343.30 g/mol
LogP5.45
Rot. Bonds10

About 1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene

1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene (PubChem CID 66049145) has the molecular formula C17H27BrO2 and a molecular weight of 343.30 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene.

Molecular Properties

Compound Name1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene
PubChem CID66049145
Molecular FormulaC17H27BrO2
Molecular Weight343.30 g/mol
Exact Mass342.12
IUPAC Name1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene
SMILESCCCCC(CC)(CBr)CCOc1ccc(OC)cc1
InChIInChI=1S/C17H27BrO2/c1-4-6-11-17(5-2,14-18)12-13-20-16-9-7-15(19-3)8-10-16/h7-10H,4-6,11-14H2,1-3H3
InChIKeyVVESOMCIRKTVBW-UHFFFAOYSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.30
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene
CID 66048487
[3-(chloromethyl)-3-ethylheptoxy]benzene
CID 66034921
1-methoxy-4-tetradecoxybenzene
CID 91712423
5-(bromomethyl)-5-ethyldecane
CID 66050234
4,4-bis(bromomethyl)heptoxybenzene
CID 79456499
1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene
CID 79456113
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136
1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene
CID 66050017
3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane
CID 106459603
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
ethane;1-methoxy-4-(3-methoxypropoxy)benzene
CID 143283206

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene?
The IUPAC name of 1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene (CID 66049145) is 1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene.
What is the SMILES notation for 1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene?
The canonical SMILES for 1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene is CCCCC(CC)(CBr)CCOc1ccc(OC)cc1.
What is the InChIKey of 1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene?
The InChIKey is VVESOMCIRKTVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO2/c1-4-6-11-17(5-2,14-18)12-13-20-16-9-7-15(19-3)8-10-16/h7-10H,4-6,11-14H2,1-3H3.
What are the key properties of 1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene?
1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene has a molecular weight of 343.30 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene is sourced from PubChem (CID 66049145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).