1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene

C13H19BrO — CID 83936582

IUPAC1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene
SMILESCCOc1ccc(C(C)CCBr)c(C)c1
InChIInChI=1S/C13H19BrO/c1-4-15-12-5-6-13(11(3)9-12)10(2)7-8-14/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyBYDHDHCIBZTWEU-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.28
Rot. Bonds5

About 1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene

1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene (PubChem CID 83936582) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene
PubChem CID83936582
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene
SMILESCCOc1ccc(C(C)CCBr)c(C)c1
InChIInChI=1S/C13H19BrO/c1-4-15-12-5-6-13(11(3)9-12)10(2)7-8-14/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyBYDHDHCIBZTWEU-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
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-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene
CID 83937210
2-amino-5-(4-ethoxy-2-methylphenyl)hexan-3-ol
CID 83936683
1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene
CID 83941514
4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol
CID 171892326
2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene
CID 83933223
2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83937075
2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane
CID 83936677
1-[(Z)-hex-4-en-2-yl]-2-methyl-4-propoxybenzene
CID 83936914
methyl 2-[2-(4-ethoxy-2-methylphenyl)propyl]cyclopropane-1-carboxylate
CID 83936699
2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
CID 118836441
3-(2,5-diethoxyphenyl)butane-1-thiol
CID 83942774
2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene
CID 83942775

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene?
The IUPAC name of 1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene (CID 83936582) is 1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene.
What is the SMILES notation for 1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene?
The canonical SMILES for 1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene is CCOc1ccc(C(C)CCBr)c(C)c1.
What is the InChIKey of 1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene?
The InChIKey is BYDHDHCIBZTWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-4-15-12-5-6-13(11(3)9-12)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)-4-ethoxy-2-methylbenzene?
1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene has a molecular weight of 271.20 g/mol, XLogP of 4.28, 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)-4-ethoxy-2-methylbenzene is sourced from PubChem (CID 83936582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).