1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene

C13H19BrO — CID 91691606

IUPAC1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene
SMILESCC(C)CCOCCc1ccccc1Br
InChIInChI=1S/C13H19BrO/c1-11(2)7-9-15-10-8-12-5-3-4-6-13(12)14/h3-6,11H,7-10H2,1-2H3
InChIKeyLZIADSHZHGEISY-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.05
Rot. Bonds6

About 1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene

1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene (PubChem CID 91691606) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene
PubChem CID91691606
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene
SMILESCC(C)CCOCCc1ccccc1Br
InChIInChI=1S/C13H19BrO/c1-11(2)7-9-15-10-8-12-5-3-4-6-13(12)14/h3-6,11H,7-10H2,1-2H3
InChIKeyLZIADSHZHGEISY-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene
CID 66042556
2-[(2-bromophenyl)methyl]-N-methyl-4-(3-methylbutoxy)butan-1-amine
CID 62516836
2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484392
1-bromo-2-[2-(2-bromophenyl)ethoxymethyl]benzene
CID 67392887
1-bromo-2-(2-methoxyethyl)benzene
CID 5151997
1-bromo-2-(3-methylbutyl)benzene;formic acid
CID 174908474
1-bromo-2-(2-prop-2-enoxyethyl)benzene
CID 175230223
benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane
CID 175551750
N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 61483984
3-methyl-1-(3-methylbutoxy)butane;phenoxybenzene
CID 175265120
4-(2-bromophenyl)-2-methylbutan-1-amine
CID 64664319
N-[2-(2-bromophenyl)ethyl]-N-methylpropan-2-amine
CID 117044248

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene?
The IUPAC name of 1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene (CID 91691606) is 1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene?
The canonical SMILES for 1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene is CC(C)CCOCCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene?
The InChIKey is LZIADSHZHGEISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-11(2)7-9-15-10-8-12-5-3-4-6-13(12)14/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene?
1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene has a molecular weight of 271.20 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene is sourced from PubChem (CID 91691606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).