1-(bromomethyl)-3-(2-ethylbutoxy)benzene

C13H19BrO — CID 82928230

IUPAC1-(bromomethyl)-3-(2-ethylbutoxy)benzene
SMILESCCC(CC)COc1cccc(CBr)c1
InChIInChI=1S/C13H19BrO/c1-3-11(4-2)10-15-13-7-5-6-12(8-13)9-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyBXPWOASXPCGUHY-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.40
Rot. Bonds6

About 1-(bromomethyl)-3-(2-ethylbutoxy)benzene

1-(bromomethyl)-3-(2-ethylbutoxy)benzene (PubChem CID 82928230) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(2-ethylbutoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-(2-ethylbutoxy)benzene
PubChem CID82928230
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(bromomethyl)-3-(2-ethylbutoxy)benzene
SMILESCCC(CC)COc1cccc(CBr)c1
InChIInChI=1S/C13H19BrO/c1-3-11(4-2)10-15-13-7-5-6-12(8-13)9-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyBXPWOASXPCGUHY-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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

1,3-bis(2-ethylbutoxy)benzene
CID 118415236
2-[3-(2-ethylbutoxy)phenyl]ethanamine
CID 82922399
1-(bromomethyl)-4-(2-ethylbutoxy)benzene
CID 82929266
1-amino-3-[3-(2-ethylbutoxy)phenyl]propan-2-ol
CID 67316817
3-[3-(2-ethylbutoxy)phenyl]propylhydrazine
CID 170000412
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905
1-ethyl-3-(2-ethylheptoxy)benzene
CID 54140659
1-(bromomethyl)-3-(1-chloropropoxy)benzene
CID 68763353
(2S)-3-[3-(2-ethylbutoxy)phenyl]-2-nitrosopropan-1-amine
CID 163746108
4-[[3-(3-hydroxypropyl)phenoxy]methyl]hexan-1-ol
CID 139783783
2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene
CID 86690419
1-(2-ethylbutoxy)-3-prop-1-ynylbenzene
CID 68859858

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-(2-ethylbutoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-(2-ethylbutoxy)benzene (CID 82928230) is 1-(bromomethyl)-3-(2-ethylbutoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-(2-ethylbutoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-(2-ethylbutoxy)benzene is CCC(CC)COc1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-(2-ethylbutoxy)benzene?
The InChIKey is BXPWOASXPCGUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-3-11(4-2)10-15-13-7-5-6-12(8-13)9-14/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(bromomethyl)-3-(2-ethylbutoxy)benzene?
1-(bromomethyl)-3-(2-ethylbutoxy)benzene has a molecular weight of 271.20 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-(2-ethylbutoxy)benzene is sourced from PubChem (CID 82928230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).