4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene

C17H25BrO2 — CID 63440289

IUPAC4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene
SMILESCCCOc1ccc(C(Br)C2CCC2)cc1OCCC
InChIInChI=1S/C17H25BrO2/c1-3-10-19-15-9-8-14(12-16(15)20-11-4-2)17(18)13-6-5-7-13/h8-9,12-13,17H,3-7,10-11H2,1-2H3
InChIKeyAURMAEVFJMMPTR-UHFFFAOYSA-N
MW341.29 g/mol
LogP5.50
Rot. Bonds8

About 4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene

4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene (PubChem CID 63440289) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene.

Molecular Properties

Compound Name4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene
PubChem CID63440289
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene
SMILESCCCOc1ccc(C(Br)C2CCC2)cc1OCCC
InChIInChI=1S/C17H25BrO2/c1-3-10-19-15-9-8-14(12-16(15)20-11-4-2)17(18)13-6-5-7-13/h8-9,12-13,17H,3-7,10-11H2,1-2H3
InChIKeyAURMAEVFJMMPTR-UHFFFAOYSA-N
XLogP5.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.29
LogP ≤ 55.50
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

2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene
CID 61085730
N-[1-(3,4-dipropoxyphenyl)ethyl]cyclopropanamine
CID 16777784
4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene
CID 63440244
4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene
CID 63440246
4-(1-chloro-2-cyclopropylpropyl)-1,2-dipropoxybenzene
CID 83150104
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662
4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene
CID 63440204
4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene
CID 63440249
N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 104658099
3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64904795
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059

Frequently Asked Questions

What is the IUPAC name of 4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene?
The IUPAC name of 4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene (CID 63440289) is 4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene.
What is the SMILES notation for 4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene?
The canonical SMILES for 4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene is CCCOc1ccc(C(Br)C2CCC2)cc1OCCC.
What is the InChIKey of 4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene?
The InChIKey is AURMAEVFJMMPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-3-10-19-15-9-8-14(12-16(15)20-11-4-2)17(18)13-6-5-7-13/h8-9,12-13,17H,3-7,10-11H2,1-2H3.
What are the key properties of 4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene?
4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene has a molecular weight of 341.29 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene is sourced from PubChem (CID 63440289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).