1-(bromomethyl)-2-pentan-2-yloxybenzene

C12H17BrO — CID 107896126

IUPAC1-(bromomethyl)-2-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1ccccc1CBr
InChIInChI=1S/C12H17BrO/c1-3-6-10(2)14-12-8-5-4-7-11(12)9-13/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyQKQAGKCBBMQOAF-UHFFFAOYSA-N
MW257.17 g/mol
LogP4.15
Rot. Bonds5

About 1-(bromomethyl)-2-pentan-2-yloxybenzene

1-(bromomethyl)-2-pentan-2-yloxybenzene (PubChem CID 107896126) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(bromomethyl)-2-pentan-2-yloxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-pentan-2-yloxybenzene
PubChem CID107896126
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-(bromomethyl)-2-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1ccccc1CBr
InChIInChI=1S/C12H17BrO/c1-3-6-10(2)14-12-8-5-4-7-11(12)9-13/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyQKQAGKCBBMQOAF-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene
CID 107896175
1-tert-butyl-2-pentan-2-yloxybenzene
CID 107888354
ethyl 2-[2-(bromomethyl)phenoxy]propanoate
CID 11808300
1-(bromomethyl)-2-[2-(bromomethyl)phenoxy]benzene;ethane
CID 91089449
1-butan-2-yloxy-2-ethylbenzene
CID 64763289
1-(bromomethyl)-2-propoxybenzene
CID 43141572
2-pentan-2-yloxybenzenesulfonyl chloride
CID 86197607
4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene
CID 107896133
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
4-(bromomethyl)-1-methoxy-2-pentan-2-yloxybenzene
CID 107896132
(2-bromo-6-pentan-2-yloxyphenyl)methanamine
CID 102980133
(3-methoxy-2-pentan-2-yloxyphenyl)methanol
CID 107892192

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-pentan-2-yloxybenzene?
The IUPAC name of 1-(bromomethyl)-2-pentan-2-yloxybenzene (CID 107896126) is 1-(bromomethyl)-2-pentan-2-yloxybenzene.
What is the SMILES notation for 1-(bromomethyl)-2-pentan-2-yloxybenzene?
The canonical SMILES for 1-(bromomethyl)-2-pentan-2-yloxybenzene is CCCC(C)Oc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-pentan-2-yloxybenzene?
The InChIKey is QKQAGKCBBMQOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-3-6-10(2)14-12-8-5-4-7-11(12)9-13/h4-5,7-8,10H,3,6,9H2,1-2H3.
What are the key properties of 1-(bromomethyl)-2-pentan-2-yloxybenzene?
1-(bromomethyl)-2-pentan-2-yloxybenzene has a molecular weight of 257.17 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-pentan-2-yloxybenzene is sourced from PubChem (CID 107896126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).