1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane

C12H19BrO2 — CID 143308934

IUPAC1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane
SMILESCC.COC(Cc1cccc(Br)c1)OC
InChIInChI=1S/C10H13BrO2.C2H6/c1-12-10(13-2)7-8-4-3-5-9(11)6-8;1-2/h3-6,10H,7H2,1-2H3;1-2H3
InChIKeyCYQWQQFERCIFQB-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.64
Rot. Bonds4

About 1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane

1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane (PubChem CID 143308934) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane.

Molecular Properties

Compound Name1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane
PubChem CID143308934
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane
SMILESCC.COC(Cc1cccc(Br)c1)OC
InChIInChI=1S/C10H13BrO2.C2H6/c1-12-10(13-2)7-8-4-3-5-9(11)6-8;1-2/h3-6,10H,7H2,1-2H3;1-2H3
InChIKeyCYQWQQFERCIFQB-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromophenyl)methyl]-2,2-dimethoxyethanamine
CID 60657346
1-bromo-3-(5,5-dimethoxypentyl)benzene
CID 22946784
2-(3-bromophenyl)-1-(1-methoxycyclohexyl)ethanol
CID 116753460
1-bromo-3-[2-[1-(3-bromophenyl)butan-2-yloxy]butyl]benzene
CID 67313726
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649
1-(3-bromophenyl)-3-methoxy-3-methylbutan-2-amine
CID 79198468
2-(3-bromophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanamine
CID 116769029
1-bromo-3-(3-bromo-2-fluoropropyl)benzene
CID 122239684
5-(3-bromophenyl)-4-methylpentan-2-amine
CID 64719403
1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene
CID 83142669
1-bromo-4-(2,2-dimethoxyethyl)benzene
CID 11550515
1-bromo-3-ethylbenzene;ethane
CID 143778556

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane?
The IUPAC name of 1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane (CID 143308934) is 1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane.
What is the SMILES notation for 1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane?
The canonical SMILES for 1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane is CC.COC(Cc1cccc(Br)c1)OC.
What is the InChIKey of 1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane?
The InChIKey is CYQWQQFERCIFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2.C2H6/c1-12-10(13-2)7-8-4-3-5-9(11)6-8;1-2/h3-6,10H,7H2,1-2H3;1-2H3.
What are the key properties of 1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane?
1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane has a molecular weight of 275.19 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane is sourced from PubChem (CID 143308934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).