1-(2-bromoethyl)-3-methoxy-5-methylbenzene

C10H13BrO — CID 174367623

IUPAC1-(2-bromoethyl)-3-methoxy-5-methylbenzene
SMILESCOc1cc(C)cc(CCBr)c1
InChIInChI=1S/C10H13BrO/c1-8-5-9(3-4-11)7-10(6-8)12-2/h5-7H,3-4H2,1-2H3
InChIKeyJCMIINWXQJOPQO-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.94
Rot. Bonds3

About 1-(2-bromoethyl)-3-methoxy-5-methylbenzene

1-(2-bromoethyl)-3-methoxy-5-methylbenzene (PubChem CID 174367623) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-methoxy-5-methylbenzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-methoxy-5-methylbenzene
PubChem CID174367623
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-(2-bromoethyl)-3-methoxy-5-methylbenzene
SMILESCOc1cc(C)cc(CCBr)c1
InChIInChI=1S/C10H13BrO/c1-8-5-9(3-4-11)7-10(6-8)12-2/h5-7H,3-4H2,1-2H3
InChIKeyJCMIINWXQJOPQO-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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-(2-bromoethyl)-3,5-dimethoxybenzene
CID 12560827
ethane;1-methoxy-3-methyl-5-propylbenzene;propane
CID 176999731
1-methoxy-3-(2-methoxyethyl)-5-methylbenzene
CID 91216321
1-methoxy-3-methyl-5-(3-methylbutyl)benzene
CID 123700124
O-[2-(3-methoxy-5-methylphenyl)ethyl]hydroxylamine
CID 117278815
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
1-methoxy-3-methyl-5-prop-2-ynylbenzene
CID 21060199
3-(2-bromoethyl)-5-methoxypyridine
CID 22037882
1-methoxy-3,5-dimethylbenzene;sulfane
CID 175727345
1,3-dimethoxy-5-methylbenzene;methane
CID 142906999
ethane;1-[(3-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144655249
1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene
CID 53359201

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-methoxy-5-methylbenzene?
The IUPAC name of 1-(2-bromoethyl)-3-methoxy-5-methylbenzene (CID 174367623) is 1-(2-bromoethyl)-3-methoxy-5-methylbenzene.
What is the SMILES notation for 1-(2-bromoethyl)-3-methoxy-5-methylbenzene?
The canonical SMILES for 1-(2-bromoethyl)-3-methoxy-5-methylbenzene is COc1cc(C)cc(CCBr)c1.
What is the InChIKey of 1-(2-bromoethyl)-3-methoxy-5-methylbenzene?
The InChIKey is JCMIINWXQJOPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-8-5-9(3-4-11)7-10(6-8)12-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(2-bromoethyl)-3-methoxy-5-methylbenzene?
1-(2-bromoethyl)-3-methoxy-5-methylbenzene has a molecular weight of 229.12 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-methoxy-5-methylbenzene is sourced from PubChem (CID 174367623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).