1-(4-bromobutoxy)-2-(1-phenylethyl)benzene

C18H21BrO — CID 12660371

IUPAC1-(4-bromobutoxy)-2-(1-phenylethyl)benzene
SMILESCC(c1ccccc1)c1ccccc1OCCCCBr
InChIInChI=1S/C18H21BrO/c1-15(16-9-3-2-4-10-16)17-11-5-6-12-18(17)20-14-8-7-13-19/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyCCHFYTHEGHLRSV-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.39
Rot. Bonds7

About 1-(4-bromobutoxy)-2-(1-phenylethyl)benzene

1-(4-bromobutoxy)-2-(1-phenylethyl)benzene (PubChem CID 12660371) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-2-(1-phenylethyl)benzene.

Molecular Properties

Compound Name1-(4-bromobutoxy)-2-(1-phenylethyl)benzene
PubChem CID12660371
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name1-(4-bromobutoxy)-2-(1-phenylethyl)benzene
SMILESCC(c1ccccc1)c1ccccc1OCCCCBr
InChIInChI=1S/C18H21BrO/c1-15(16-9-3-2-4-10-16)17-11-5-6-12-18(17)20-14-8-7-13-19/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyCCHFYTHEGHLRSV-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.39
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

N,N-dimethyl-4-[2-(1-phenylethyl)phenoxy]butan-1-amine
CID 12660399
1-(1-phenylethyl)-2-[2-(1-phenylethyl)phenoxy]benzene
CID 69309160
2-(5-bromopentoxy)phenol
CID 13197601
1-octoxy-2-propan-2-ylbenzene
CID 64765685
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
4-[2-[(2R)-butan-2-yl]phenoxy]-N,N-diethylbutan-1-amine
CID 2298137
N,N-diethyl-3-(2-propan-2-ylphenoxy)propan-1-amine
CID 2263014
2-(12-bromododecoxy)phenolate
CID 100985247
1-(6-bromohexoxy)-2-(chloromethoxy)benzene
CID 54415584
1-(3-bromopropoxy)-2-ethylbenzene
CID 43364278
1-(9-bromononoxy)-2-tert-butylbenzene
CID 105343207
1-(6-bromohexoxy)propylbenzene
CID 19798028

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-2-(1-phenylethyl)benzene?
The IUPAC name of 1-(4-bromobutoxy)-2-(1-phenylethyl)benzene (CID 12660371) is 1-(4-bromobutoxy)-2-(1-phenylethyl)benzene.
What is the SMILES notation for 1-(4-bromobutoxy)-2-(1-phenylethyl)benzene?
The canonical SMILES for 1-(4-bromobutoxy)-2-(1-phenylethyl)benzene is CC(c1ccccc1)c1ccccc1OCCCCBr.
What is the InChIKey of 1-(4-bromobutoxy)-2-(1-phenylethyl)benzene?
The InChIKey is CCHFYTHEGHLRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-15(16-9-3-2-4-10-16)17-11-5-6-12-18(17)20-14-8-7-13-19/h2-6,9-12,15H,7-8,13-14H2,1H3.
What are the key properties of 1-(4-bromobutoxy)-2-(1-phenylethyl)benzene?
1-(4-bromobutoxy)-2-(1-phenylethyl)benzene has a molecular weight of 333.27 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-2-(1-phenylethyl)benzene is sourced from PubChem (CID 12660371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).