1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene

C16H25BrO2 — CID 63475121

IUPAC1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene
SMILESCCCCCCCOC(CBr)c1ccc(OC)cc1
InChIInChI=1S/C16H25BrO2/c1-3-4-5-6-7-12-19-16(13-17)14-8-10-15(18-2)11-9-14/h8-11,16H,3-7,12-13H2,1-2H3
InChIKeyVZQHMUNOWXJMJN-UHFFFAOYSA-N
MW329.28 g/mol
LogP5.12
Rot. Bonds10

About 1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene

1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene (PubChem CID 63475121) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene
PubChem CID63475121
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene
SMILESCCCCCCCOC(CBr)c1ccc(OC)cc1
InChIInChI=1S/C16H25BrO2/c1-3-4-5-6-7-12-19-16(13-17)14-8-10-15(18-2)11-9-14/h8-11,16H,3-7,12-13H2,1-2H3
InChIKeyVZQHMUNOWXJMJN-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.28
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-bromo-1-hexoxyethyl)-3-methoxybenzene
CID 62108343
1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
CID 63474414
2-(4-methoxyphenyl)-N-methyl-2-pentoxyethanamine
CID 62110727
1-hexoxy-1-(4-methoxyphenyl)propan-2-amine
CID 55016012
1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene
CID 62112200
1-[(1S)-1-butoxyethyl]-4-methoxybenzene
CID 102525034
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
CID 139693544
1-(1-hexoxyethyl)-4-[2-(4-methoxyphenyl)phenyl]benzene
CID 139694055
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene?
The IUPAC name of 1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene (CID 63475121) is 1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene.
What is the SMILES notation for 1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene?
The canonical SMILES for 1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene is CCCCCCCOC(CBr)c1ccc(OC)cc1.
What is the InChIKey of 1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene?
The InChIKey is VZQHMUNOWXJMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2/c1-3-4-5-6-7-12-19-16(13-17)14-8-10-15(18-2)11-9-14/h8-11,16H,3-7,12-13H2,1-2H3.
What are the key properties of 1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene?
1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene has a molecular weight of 329.28 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene is sourced from PubChem (CID 63475121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).