1-(3-bromopropoxy)-2-propoxybenzene

C12H17BrO2 — CID 43135429

IUPAC1-(3-bromopropoxy)-2-propoxybenzene
SMILESCCCOc1ccccc1OCCCBr
InChIInChI=1S/C12H17BrO2/c1-2-9-14-11-6-3-4-7-12(11)15-10-5-8-13/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyKEORNEGCCNIITA-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.64
Rot. Bonds7

About 1-(3-bromopropoxy)-2-propoxybenzene

1-(3-bromopropoxy)-2-propoxybenzene (PubChem CID 43135429) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-2-propoxybenzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-2-propoxybenzene
PubChem CID43135429
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name1-(3-bromopropoxy)-2-propoxybenzene
SMILESCCCOc1ccccc1OCCCBr
InChIInChI=1S/C12H17BrO2/c1-2-9-14-11-6-3-4-7-12(11)15-10-5-8-13/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyKEORNEGCCNIITA-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(3-bromopropoxy)-2-ethylbenzene
CID 43364278
1-(bromomethyl)-2-propoxybenzene
CID 43141572
1-(6-chlorohexoxy)-2-propoxybenzene
CID 63499119
1-(chloromethoxy)-2-propoxybenzene
CID 79530194
1-[2-(bromomethyl)butoxy]-2-propoxybenzene
CID 64995150
1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene
CID 64998358
3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine
CID 114230687
ethane;1-ethoxy-2-propoxybenzene;formic acid
CID 142473049
1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene
CID 70224687
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
1-(6-bromohexoxy)-2-(chloromethoxy)benzene
CID 54415584
N-ethyl-2-(2-propoxyphenoxy)ethanamine
CID 6459111

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-2-propoxybenzene?
The IUPAC name of 1-(3-bromopropoxy)-2-propoxybenzene (CID 43135429) is 1-(3-bromopropoxy)-2-propoxybenzene.
What is the SMILES notation for 1-(3-bromopropoxy)-2-propoxybenzene?
The canonical SMILES for 1-(3-bromopropoxy)-2-propoxybenzene is CCCOc1ccccc1OCCCBr.
What is the InChIKey of 1-(3-bromopropoxy)-2-propoxybenzene?
The InChIKey is KEORNEGCCNIITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-2-9-14-11-6-3-4-7-12(11)15-10-5-8-13/h3-4,6-7H,2,5,8-10H2,1H3.
What are the key properties of 1-(3-bromopropoxy)-2-propoxybenzene?
1-(3-bromopropoxy)-2-propoxybenzene has a molecular weight of 273.17 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-2-propoxybenzene is sourced from PubChem (CID 43135429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).