1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene

C14H20BrClO — CID 103285122

IUPAC1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene
SMILESCCCC(C)COC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C14H20BrClO/c1-3-5-11(2)10-17-14(9-15)12-6-4-7-13(16)8-12/h4,6-8,11,14H,3,5,9-10H2,1-2H3
InChIKeyRGOKJLGMFMJYFQ-UHFFFAOYSA-N
MW319.67 g/mol
LogP5.23
Rot. Bonds7

About 1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene

1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene (PubChem CID 103285122) has the molecular formula C14H20BrClO and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene
PubChem CID103285122
Molecular FormulaC14H20BrClO
Molecular Weight319.67 g/mol
Exact Mass318.04
IUPAC Name1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene
SMILESCCCC(C)COC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C14H20BrClO/c1-3-5-11(2)10-17-14(9-15)12-6-4-7-13(16)8-12/h4,6-8,11,14H,3,5,9-10H2,1-2H3
InChIKeyRGOKJLGMFMJYFQ-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.67
LogP ≤ 55.23
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-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene
CID 62112370
1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
CID 62107441
1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-chlorobenzene
CID 104565572
1-[[2-bromo-1-(3-chlorophenyl)ethoxy]methyl]-2-chlorobenzene
CID 63468434
1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene
CID 103405049
N-[2-(2-methylpentoxy)-2-(3-methylphenyl)ethyl]propan-2-amine
CID 103285192
2-(3-chlorophenyl)-2-(2-ethylbutoxy)ethanamine
CID 114208280
1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene
CID 63473880
1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene
CID 63475657
3-(3-chlorophenyl)-N-propylbutan-1-amine
CID 81019397
2-(3-chlorophenyl)-3-methylhexanenitrile
CID 107886154
1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene
CID 116500349

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene?
The IUPAC name of 1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene (CID 103285122) is 1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene is CCCC(C)COC(CBr)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene?
The InChIKey is RGOKJLGMFMJYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO/c1-3-5-11(2)10-17-14(9-15)12-6-4-7-13(16)8-12/h4,6-8,11,14H,3,5,9-10H2,1-2H3.
What are the key properties of 1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene?
1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene has a molecular weight of 319.67 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene is sourced from PubChem (CID 103285122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).