1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene

C13H18BrClO — CID 79430327

IUPAC1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene
SMILESCCOCCCC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C13H18BrClO/c1-2-16-8-4-6-12(10-14)11-5-3-7-13(15)9-11/h3,5,7,9,12H,2,4,6,8,10H2,1H3
InChIKeyNOHDEEHTEXKUKY-UHFFFAOYSA-N
MW305.64 g/mol
LogP4.64
Rot. Bonds7

About 1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene

1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene (PubChem CID 79430327) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene.

Molecular Properties

Compound Name1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene
PubChem CID79430327
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene
SMILESCCOCCCC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C13H18BrClO/c1-2-16-8-4-6-12(10-14)11-5-3-7-13(15)9-11/h3,5,7,9,12H,2,4,6,8,10H2,1H3
InChIKeyNOHDEEHTEXKUKY-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.64
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-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine
CID 79442507
2-(3-chlorophenyl)-5-ethoxy-N-(2-methylpropyl)pentan-1-amine
CID 79443619
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332
2-(3-chlorophenyl)-4-ethoxy-N-methylbutan-1-amine
CID 79442885
2-(3-chlorophenyl)-5-(2-methoxyethoxy)pentan-1-amine
CID 103412633
2-(3-bromophenyl)-5-ethoxypentan-1-amine
CID 79442547
1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene
CID 79432961
1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene
CID 103415429
1-(3-chlorophenyl)-N-(3-ethoxypropyl)propan-1-amine
CID 43196151
1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
CID 62107441
1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene
CID 79432512
1-(3-chlorophenyl)-N'-(2-ethoxyethyl)-N'-ethylpropane-1,3-diamine
CID 63691060

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene?
The IUPAC name of 1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene (CID 79430327) is 1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene.
What is the SMILES notation for 1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene?
The canonical SMILES for 1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene is CCOCCCC(CBr)c1cccc(Cl)c1.
What is the InChIKey of 1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene?
The InChIKey is NOHDEEHTEXKUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-2-16-8-4-6-12(10-14)11-5-3-7-13(15)9-11/h3,5,7,9,12H,2,4,6,8,10H2,1H3.
What are the key properties of 1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene?
1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene has a molecular weight of 305.64 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene is sourced from PubChem (CID 79430327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).