1-(4-bromobutoxy)-3-ethylbenzene

C12H17BrO — CID 43165198

IUPAC1-(4-bromobutoxy)-3-ethylbenzene
SMILESCCc1cccc(OCCCCBr)c1
InChIInChI=1S/C12H17BrO/c1-2-11-6-5-7-12(10-11)14-9-4-3-8-13/h5-7,10H,2-4,8-9H2,1H3
InChIKeyZXYOZSXEIRIXRG-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.80
Rot. Bonds6

About 1-(4-bromobutoxy)-3-ethylbenzene

1-(4-bromobutoxy)-3-ethylbenzene (PubChem CID 43165198) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-3-ethylbenzene.

Molecular Properties

Compound Name1-(4-bromobutoxy)-3-ethylbenzene
PubChem CID43165198
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-(4-bromobutoxy)-3-ethylbenzene
SMILESCCc1cccc(OCCCCBr)c1
InChIInChI=1S/C12H17BrO/c1-2-11-6-5-7-12(10-11)14-9-4-3-8-13/h5-7,10H,2-4,8-9H2,1H3
InChIKeyZXYOZSXEIRIXRG-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.80
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-(4-bromobutoxy)-3-(bromomethyl)benzene
CID 177328474
1-(4-bromobutoxy)-3-ethoxybenzene
CID 62338454
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
1,3-bis(10-bromodecoxy)benzene
CID 11800753
ethane;1-ethyl-3-(2-methoxyethoxy)benzene
CID 143725382
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905
1-(3-ethoxypropoxy)-3-ethylbenzene
CID 65178127
1-(2-ethoxyethoxy)-3-ethylbenzene
CID 60642871
[4-[3-(3-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254285
5-(3-ethylphenoxy)-N-propylpentan-1-amine
CID 62449956
N'-[4-(3-ethylphenoxy)butyl]ethane-1,2-diamine
CID 2299706
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-3-ethylbenzene?
The IUPAC name of 1-(4-bromobutoxy)-3-ethylbenzene (CID 43165198) is 1-(4-bromobutoxy)-3-ethylbenzene.
What is the SMILES notation for 1-(4-bromobutoxy)-3-ethylbenzene?
The canonical SMILES for 1-(4-bromobutoxy)-3-ethylbenzene is CCc1cccc(OCCCCBr)c1.
What is the InChIKey of 1-(4-bromobutoxy)-3-ethylbenzene?
The InChIKey is ZXYOZSXEIRIXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-2-11-6-5-7-12(10-11)14-9-4-3-8-13/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of 1-(4-bromobutoxy)-3-ethylbenzene?
1-(4-bromobutoxy)-3-ethylbenzene has a molecular weight of 257.17 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-3-ethylbenzene is sourced from PubChem (CID 43165198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).