1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene

C13H19BrO — CID 83941514

IUPAC1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene
SMILESCCc1cc(OC)ccc1C(C)CCBr
InChIInChI=1S/C13H19BrO/c1-4-11-9-12(15-3)5-6-13(11)10(2)7-8-14/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyBGGFGYLGIXXBCF-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.15
Rot. Bonds5

About 1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene

1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene (PubChem CID 83941514) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene.

Molecular Properties

Compound Name1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene
PubChem CID83941514
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene
SMILESCCc1cc(OC)ccc1C(C)CCBr
InChIInChI=1S/C13H19BrO/c1-4-11-9-12(15-3)5-6-13(11)10(2)7-8-14/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyBGGFGYLGIXXBCF-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
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

3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate
CID 112719500
1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene
CID 83936582
4-(4-ethoxy-2-ethylphenyl)pentanenitrile
CID 83941706
2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene
CID 83941588
4-(2-ethyl-4-methoxyphenyl)heptan-1-amine
CID 83941516
ethyl 3-amino-3-(2-ethyl-4-methoxyphenyl)propanoate
CID 5125045
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
butane;ethane;2-ethyl-4-methoxy-1-methylbenzene
CID 178178141
ethane;1-ethyl-4-methoxy-2-methylbenzene
CID 142129466
2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene
CID 83940053
5-(2-ethyl-4-methoxyphenyl)-4-methylpentan-2-amine
CID 83941578
1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene
CID 83937210

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene?
The IUPAC name of 1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene (CID 83941514) is 1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene.
What is the SMILES notation for 1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene?
The canonical SMILES for 1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene is CCc1cc(OC)ccc1C(C)CCBr.
What is the InChIKey of 1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene?
The InChIKey is BGGFGYLGIXXBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-4-11-9-12(15-3)5-6-13(11)10(2)7-8-14/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene?
1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene has a molecular weight of 271.20 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-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene is sourced from PubChem (CID 83941514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).