1-(bromomethyl)-2-propoxybenzene

C10H13BrO — CID 43141572

IUPAC1-(bromomethyl)-2-propoxybenzene
SMILESCCCOc1ccccc1CBr
InChIInChI=1S/C10H13BrO/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6H,2,7-8H2,1H3
InChIKeyAVALWOCDOKBFRW-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.37
Rot. Bonds4

About 1-(bromomethyl)-2-propoxybenzene

1-(bromomethyl)-2-propoxybenzene (PubChem CID 43141572) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-(bromomethyl)-2-propoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-propoxybenzene
PubChem CID43141572
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-(bromomethyl)-2-propoxybenzene
SMILESCCCOc1ccccc1CBr
InChIInChI=1S/C10H13BrO/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6H,2,7-8H2,1H3
InChIKeyAVALWOCDOKBFRW-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
1-(2-methylpropyl)-2-propoxybenzene
CID 54411248
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
1-(bromomethyl)-2-[2-(bromomethyl)phenoxy]benzene;ethane
CID 91089449
1-propoxy-2-[3-[3-(2-propoxyphenyl)propoxy]propyl]benzene
CID 141096936
1-(bromomethyl)-2-(3,3,3-trifluoropropoxy)benzene
CID 64567747
1-(bromomethyl)-2-(10,10-difluorodecoxy)benzene
CID 152671915
1-(3-bromopropoxy)-2-ethylbenzene
CID 43364278
2-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008
4-methyl-N-[(2-propoxyphenyl)methyl]aniline
CID 39357777
lithium;hydride;2-(2-propoxyphenyl)acetaldehyde
CID 173143571

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-propoxybenzene?
The IUPAC name of 1-(bromomethyl)-2-propoxybenzene (CID 43141572) is 1-(bromomethyl)-2-propoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-2-propoxybenzene?
The canonical SMILES for 1-(bromomethyl)-2-propoxybenzene is CCCOc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-propoxybenzene?
The InChIKey is AVALWOCDOKBFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-(bromomethyl)-2-propoxybenzene?
1-(bromomethyl)-2-propoxybenzene has a molecular weight of 229.12 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-propoxybenzene is sourced from PubChem (CID 43141572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).