1-(1-bromobutyl)-4-propan-2-yloxybenzene

C13H19BrO — CID 63441208

IUPAC1-(1-bromobutyl)-4-propan-2-yloxybenzene
SMILESCCCC(Br)c1ccc(OC(C)C)cc1
InChIInChI=1S/C13H19BrO/c1-4-5-13(14)11-6-8-12(9-7-11)15-10(2)3/h6-10,13H,4-5H2,1-3H3
InChIKeyORFYLXNJFFMFPA-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.71
Rot. Bonds5

About 1-(1-bromobutyl)-4-propan-2-yloxybenzene

1-(1-bromobutyl)-4-propan-2-yloxybenzene (PubChem CID 63441208) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(1-bromobutyl)-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(1-bromobutyl)-4-propan-2-yloxybenzene
PubChem CID63441208
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(1-bromobutyl)-4-propan-2-yloxybenzene
SMILESCCCC(Br)c1ccc(OC(C)C)cc1
InChIInChI=1S/C13H19BrO/c1-4-5-13(14)11-6-8-12(9-7-11)15-10(2)3/h6-10,13H,4-5H2,1-3H3
InChIKeyORFYLXNJFFMFPA-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
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-bromohexan-2-yl)-4-propan-2-yloxybenzene
CID 83051049
1-(4-propan-2-yloxyphenyl)butan-1-ol
CID 22486858
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
bromo-(4-propan-2-yloxyphenyl)methanamine
CID 116947610
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254
1-propan-2-yloxy-4-propoxybenzene
CID 57276091
N,N-dimethyl-1-(4-propan-2-yloxyphenyl)ethanamine
CID 116914623
N-methyl-1-(4-propan-2-yloxyphenyl)hexan-1-amine
CID 43485534
[2-ethoxy-1-(4-propan-2-yloxyphenyl)pentyl]hydrazine
CID 105271540
(1S)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 7446792
1-(difluoromethyl)-4-propan-2-yloxybenzene
CID 130057921
1-methoxy-1-(4-propan-2-yloxyphenyl)pentan-2-one
CID 83226792

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromobutyl)-4-propan-2-yloxybenzene?
The IUPAC name of 1-(1-bromobutyl)-4-propan-2-yloxybenzene (CID 63441208) is 1-(1-bromobutyl)-4-propan-2-yloxybenzene.
What is the SMILES notation for 1-(1-bromobutyl)-4-propan-2-yloxybenzene?
The canonical SMILES for 1-(1-bromobutyl)-4-propan-2-yloxybenzene is CCCC(Br)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-(1-bromobutyl)-4-propan-2-yloxybenzene?
The InChIKey is ORFYLXNJFFMFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-4-5-13(14)11-6-8-12(9-7-11)15-10(2)3/h6-10,13H,4-5H2,1-3H3.
What are the key properties of 1-(1-bromobutyl)-4-propan-2-yloxybenzene?
1-(1-bromobutyl)-4-propan-2-yloxybenzene has a molecular weight of 271.20 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromobutyl)-4-propan-2-yloxybenzene is sourced from PubChem (CID 63441208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).