1-[2-(bromomethyl)undecyl]-4-methoxybenzene

C19H31BrO — CID 66041899

IUPAC1-[2-(bromomethyl)undecyl]-4-methoxybenzene
SMILESCCCCCCCCCC(CBr)Cc1ccc(OC)cc1
InChIInChI=1S/C19H31BrO/c1-3-4-5-6-7-8-9-10-18(16-20)15-17-11-13-19(21-2)14-12-17/h11-14,18H,3-10,15-16H2,1-2H3
InChIKeySWFSIZYVVQNPNA-UHFFFAOYSA-N
MW355.36 g/mol
LogP6.39
Rot. Bonds12

About 1-[2-(bromomethyl)undecyl]-4-methoxybenzene

1-[2-(bromomethyl)undecyl]-4-methoxybenzene (PubChem CID 66041899) has the molecular formula C19H31BrO and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[2-(bromomethyl)undecyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)undecyl]-4-methoxybenzene
PubChem CID66041899
Molecular FormulaC19H31BrO
Molecular Weight355.36 g/mol
Exact Mass354.16
IUPAC Name1-[2-(bromomethyl)undecyl]-4-methoxybenzene
SMILESCCCCCCCCCC(CBr)Cc1ccc(OC)cc1
InChIInChI=1S/C19H31BrO/c1-3-4-5-6-7-8-9-10-18(16-20)15-17-11-13-19(21-2)14-12-17/h11-14,18H,3-10,15-16H2,1-2H3
InChIKeySWFSIZYVVQNPNA-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(bromomethyl)-6-methoxyhexyl]-4-methoxybenzene
CID 104650707
2-[(4-methoxyphenyl)methyl]heptan-1-ol
CID 66060559
1-bromo-4-[2-(bromomethyl)decyl]benzene
CID 66042495
1-[2-(bromomethyl)octyl]-4-methylbenzene
CID 66042675
1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene
CID 114210581
1-methoxy-4-[[4-(2-propylnonyl)phenoxy]methyl]benzene
CID 142632649
1-(4-methoxyphenyl)heptan-2-amine
CID 61079044
1-(2-chlorooctyl)-4-methoxybenzene
CID 114753869
1-(4-methoxyphenyl)nonan-2-ol
CID 62608606
1-(4-methoxyphenyl)-N-methyldecan-2-amine
CID 63416962
2-[(4-methoxyphenyl)methyl]-N-methylhexan-1-amine
CID 55083396
1-bromo-4-[2-(bromomethyl)hexyl]benzene
CID 66040689

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)undecyl]-4-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)undecyl]-4-methoxybenzene (CID 66041899) is 1-[2-(bromomethyl)undecyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)undecyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)undecyl]-4-methoxybenzene is CCCCCCCCCC(CBr)Cc1ccc(OC)cc1.
What is the InChIKey of 1-[2-(bromomethyl)undecyl]-4-methoxybenzene?
The InChIKey is SWFSIZYVVQNPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrO/c1-3-4-5-6-7-8-9-10-18(16-20)15-17-11-13-19(21-2)14-12-17/h11-14,18H,3-10,15-16H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)undecyl]-4-methoxybenzene?
1-[2-(bromomethyl)undecyl]-4-methoxybenzene has a molecular weight of 355.36 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)undecyl]-4-methoxybenzene is sourced from PubChem (CID 66041899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).