4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene

C16H25BrO2 — CID 64507643

IUPAC4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(CCC(Br)C(C)C)cc1OCC
InChIInChI=1S/C16H25BrO2/c1-5-18-15-10-8-13(11-16(15)19-6-2)7-9-14(17)12(3)4/h8,10-12,14H,5-7,9H2,1-4H3
InChIKeyQUJKZDWFSPWUSD-UHFFFAOYSA-N
MW329.28 g/mol
LogP4.84
Rot. Bonds8

About 4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene

4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene (PubChem CID 64507643) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene.

Molecular Properties

Compound Name4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene
PubChem CID64507643
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(CCC(Br)C(C)C)cc1OCC
InChIInChI=1S/C16H25BrO2/c1-5-18-15-10-8-13(11-16(15)19-6-2)7-9-14(17)12(3)4/h8,10-12,14H,5-7,9H2,1-4H3
InChIKeyQUJKZDWFSPWUSD-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,2-diethoxy-4-propylbenzene
CID 3995471
5-(3,4-diethoxyphenyl)-N,3-dimethylpentan-1-amine
CID 65304908
(2R)-4-(4-ethoxy-3-methoxyphenyl)butan-2-ol
CID 94920372
4-(2-bromobutyl)-1,2-diethoxybenzene
CID 82254956
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpentanamide
CID 78778646
4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol
CID 83923629
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
1,2-diethoxy-4-(3-ethoxypropyl)benzene
CID 142643440
4-[(3S)-3-aminobutyl]-2-ethoxyphenol
CID 94920449
(3,4-diethoxyphenyl)methylazanium
CID 7019296
4-(chloromethyl)-1,2-diethoxybenzene
CID 2434831
3-(3,4-diethoxyphenyl)-1-pyridin-2-ylpropan-1-ol
CID 82185318

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene?
The IUPAC name of 4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene (CID 64507643) is 4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene.
What is the SMILES notation for 4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene?
The canonical SMILES for 4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene is CCOc1ccc(CCC(Br)C(C)C)cc1OCC.
What is the InChIKey of 4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene?
The InChIKey is QUJKZDWFSPWUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2/c1-5-18-15-10-8-13(11-16(15)19-6-2)7-9-14(17)12(3)4/h8,10-12,14H,5-7,9H2,1-4H3.
What are the key properties of 4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene?
4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene has a molecular weight of 329.28 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene is sourced from PubChem (CID 64507643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).