1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene

C16H25BrO2 — CID 65005885

IUPAC1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene
SMILESCCCC(CBr)(CCC)COc1cccc(OC)c1
InChIInChI=1S/C16H25BrO2/c1-4-9-16(12-17,10-5-2)13-19-15-8-6-7-14(11-15)18-3/h6-8,11H,4-5,9-10,12-13H2,1-3H3
InChIKeySGPJKVWOSNATGL-UHFFFAOYSA-N
MW329.28 g/mol
LogP5.06
Rot. Bonds9

About 1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene

1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene (PubChem CID 65005885) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene
PubChem CID65005885
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene
SMILESCCCC(CBr)(CCC)COc1cccc(OC)c1
InChIInChI=1S/C16H25BrO2/c1-4-9-16(12-17,10-5-2)13-19-15-8-6-7-14(11-15)18-3/h6-8,11H,4-5,9-10,12-13H2,1-3H3
InChIKeySGPJKVWOSNATGL-UHFFFAOYSA-N
XLogP5.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.28
LogP ≤ 55.06
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-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene
CID 65005747
4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene
CID 65006482
1-[2-(bromomethyl)-2-ethylbutoxy]-3-ethylbenzene
CID 64998790
1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene
CID 65006234
1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene
CID 107664467
3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine
CID 65005847
4-[2-(bromomethyl)-2-propylpentoxy]benzamide
CID 65005743
3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile
CID 64998411
calcium;1,3-dimethoxybenzene;hydride
CID 174808068
(3-methoxyphenoxy)methanol
CID 10442564
1-(chloromethoxy)-3-methoxybenzene
CID 59086252
tris(1,3-dimethoxybenzene);phosphane
CID 160853878

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene (CID 65005885) is 1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene is CCCC(CBr)(CCC)COc1cccc(OC)c1.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene?
The InChIKey is SGPJKVWOSNATGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2/c1-4-9-16(12-17,10-5-2)13-19-15-8-6-7-14(11-15)18-3/h6-8,11H,4-5,9-10,12-13H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene?
1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene has a molecular weight of 329.28 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene is sourced from PubChem (CID 65005885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).