2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene

C13H19BrO2 — CID 89047120

IUPAC2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene
SMILESCCOCO[C@H](CC)c1ccc(C)cc1Br
InChIInChI=1S/C13H19BrO2/c1-4-13(16-9-15-5-2)11-7-6-10(3)8-12(11)14/h6-8,13H,4-5,9H2,1-3H3/t13-/m1/s1
InChIKeyLMSWTLQHSHPHCB-CYBMUJFWSA-N
MW287.20 g/mol
LogP4.22
Rot. Bonds6

About 2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene

2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene (PubChem CID 89047120) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene
PubChem CID89047120
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene
SMILESCCOCO[C@H](CC)c1ccc(C)cc1Br
InChIInChI=1S/C13H19BrO2/c1-4-13(16-9-15-5-2)11-7-6-10(3)8-12(11)14/h6-8,13H,4-5,9H2,1-3H3/t13-/m1/s1
InChIKeyLMSWTLQHSHPHCB-CYBMUJFWSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-methylphenyl)-N-methylpropan-1-amine
CID 114979523
1-(2-bromo-4-methylphenyl)-N,2-dimethylbutan-1-amine
CID 105017381
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
(S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine
CID 171191706
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
(1R)-1-(2-bromo-4-methylphenyl)butan-1-amine;hydrochloride
CID 171202123
[1-(2-bromo-4-methylphenyl)-2-propoxyethyl]hydrazine
CID 105321406
1-bromo-2-ethoxy-4-methylbenzene
CID 58741892
(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171202134
(1R)-1-(2-bromo-4-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171221659
ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
CID 171240367
(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol
CID 129402931

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene?
The IUPAC name of 2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene (CID 89047120) is 2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene?
The canonical SMILES for 2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene is CCOCO[C@H](CC)c1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene?
The InChIKey is LMSWTLQHSHPHCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-4-13(16-9-15-5-2)11-7-6-10(3)8-12(11)14/h6-8,13H,4-5,9H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene?
2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene has a molecular weight of 287.20 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(1R)-1-(ethoxymethoxy)propyl]-4-methylbenzene is sourced from PubChem (CID 89047120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).