1-(1-bromoethyl)-3-(methoxymethyl)benzene

C10H13BrO — CID 174626315

IUPAC1-(1-bromoethyl)-3-(methoxymethyl)benzene
SMILESCOCc1cccc(C(C)Br)c1
InChIInChI=1S/C10H13BrO/c1-8(11)10-5-3-4-9(6-10)7-12-2/h3-6,8H,7H2,1-2H3
InChIKeyUDRALSMPCPEHJC-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.29
Rot. Bonds3

About 1-(1-bromoethyl)-3-(methoxymethyl)benzene

1-(1-bromoethyl)-3-(methoxymethyl)benzene (PubChem CID 174626315) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-(1-bromoethyl)-3-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-3-(methoxymethyl)benzene
PubChem CID174626315
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-(1-bromoethyl)-3-(methoxymethyl)benzene
SMILESCOCc1cccc(C(C)Br)c1
InChIInChI=1S/C10H13BrO/c1-8(11)10-5-3-4-9(6-10)7-12-2/h3-6,8H,7H2,1-2H3
InChIKeyUDRALSMPCPEHJC-UHFFFAOYSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.29
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-(1-methoxyethyl)-3-(methoxymethyl)benzene
CID 19879643
1-[3-(methoxymethyl)phenyl]-2-methylbutan-1-ol
CID 79446126
2,2-difluoro-1-[3-(methoxymethyl)phenyl]ethanamine
CID 80605254
(R)-cyclopropyl-[3-(methoxymethyl)phenyl]methanamine
CID 129411474
1-(methylperoxymethyl)-3-propan-2-ylbenzene
CID 21360564
3-ethyl-1-[3-(methoxymethyl)phenyl]pentan-1-ol
CID 82928186
1-ethyl-3-(methoxymethyl)benzene
CID 54065687
2-ethoxy-2-[3-(methoxymethyl)phenyl]acetonitrile
CID 66070895
3-(methoxymethyl)-N-(1-methoxypropan-2-yl)aniline
CID 62534298
4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one
CID 175275778
1-[3-[3-(methoxymethyl)phenoxy]phenyl]-N-methylethanamine
CID 79167488
2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 107904710

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-3-(methoxymethyl)benzene?
The IUPAC name of 1-(1-bromoethyl)-3-(methoxymethyl)benzene (CID 174626315) is 1-(1-bromoethyl)-3-(methoxymethyl)benzene.
What is the SMILES notation for 1-(1-bromoethyl)-3-(methoxymethyl)benzene?
The canonical SMILES for 1-(1-bromoethyl)-3-(methoxymethyl)benzene is COCc1cccc(C(C)Br)c1.
What is the InChIKey of 1-(1-bromoethyl)-3-(methoxymethyl)benzene?
The InChIKey is UDRALSMPCPEHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-8(11)10-5-3-4-9(6-10)7-12-2/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(1-bromoethyl)-3-(methoxymethyl)benzene?
1-(1-bromoethyl)-3-(methoxymethyl)benzene has a molecular weight of 229.12 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-3-(methoxymethyl)benzene is sourced from PubChem (CID 174626315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).