1-bromo-3-(propoxymethyl)benzene

C10H13BrO — CID 57057286

IUPAC1-bromo-3-(propoxymethyl)benzene
SMILESCCCOCc1cccc(Br)c1
InChIInChI=1S/C10H13BrO/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyQXUCKQVVLZQVSE-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.38
Rot. Bonds4

About 1-bromo-3-(propoxymethyl)benzene

1-bromo-3-(propoxymethyl)benzene (PubChem CID 57057286) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-bromo-3-(propoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(propoxymethyl)benzene
PubChem CID57057286
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-bromo-3-(propoxymethyl)benzene
SMILESCCCOCc1cccc(Br)c1
InChIInChI=1S/C10H13BrO/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyQXUCKQVVLZQVSE-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 60645272
1-bromo-3-(3,3-diethoxypropoxymethyl)benzene
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1-bromo-3-(3-chloropropoxymethyl)benzene
CID 82828412
1-bromo-3-(4-methylpentoxymethyl)benzene
CID 55219648
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
4-[(3-bromophenyl)methoxy]butane-1-thiol
CID 82826547
1-bromo-3-(5-bromopentoxymethyl)benzene
CID 82828091
6-[(3-bromophenyl)methoxy]hexan-3-one
CID 106802152
N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808184
[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
CID 106459640
3-[(3-bromophenyl)methoxy]propane-1-sulfonamide
CID 82826920

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(propoxymethyl)benzene?
The IUPAC name of 1-bromo-3-(propoxymethyl)benzene (CID 57057286) is 1-bromo-3-(propoxymethyl)benzene.
What is the SMILES notation for 1-bromo-3-(propoxymethyl)benzene?
The canonical SMILES for 1-bromo-3-(propoxymethyl)benzene is CCCOCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(propoxymethyl)benzene?
The InChIKey is QXUCKQVVLZQVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 1-bromo-3-(propoxymethyl)benzene?
1-bromo-3-(propoxymethyl)benzene has a molecular weight of 229.12 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(propoxymethyl)benzene is sourced from PubChem (CID 57057286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).