1-(bromomethyl)-2-(3-methoxypropyl)benzene

C11H15BrO — CID 59382353

IUPAC1-(bromomethyl)-2-(3-methoxypropyl)benzene
SMILESCOCCCc1ccccc1CBr
InChIInChI=1S/C11H15BrO/c1-13-8-4-7-10-5-2-3-6-11(10)9-12/h2-3,5-6H,4,7-9H2,1H3
InChIKeyVFPWEKCMJHUQHA-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.16
Rot. Bonds5

About 1-(bromomethyl)-2-(3-methoxypropyl)benzene

1-(bromomethyl)-2-(3-methoxypropyl)benzene (PubChem CID 59382353) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(3-methoxypropyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-(3-methoxypropyl)benzene
PubChem CID59382353
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name1-(bromomethyl)-2-(3-methoxypropyl)benzene
SMILESCOCCCc1ccccc1CBr
InChIInChI=1S/C11H15BrO/c1-13-8-4-7-10-5-2-3-6-11(10)9-12/h2-3,5-6H,4,7-9H2,1H3
InChIKeyVFPWEKCMJHUQHA-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-pentylbenzene
CID 19779718
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
3-(bromomethyl)-1-(3-methoxypropyl)naphthalene
CID 67542320
2-bromo-1-ethyl-3-(3-methoxypropyl)benzene
CID 70214419
1-(4-methoxybutyl)naphthalene
CID 69278949
1-(bromomethyl)-3-(3-methoxypropyl)benzene
CID 59382337
1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 60926789
1-bromo-2-(2-methoxyethyl)benzene
CID 5151997
2-[2-(bromomethyl)phenyl]ethyl propanoate
CID 174385398
1,3-dibromo-2-(3-methoxypropyl)benzene
CID 163724839
2-hydroxy-N-[2-(3-methoxypropyl)phenyl]acetamide
CID 70333510
1-(bromomethyl)-2-[[2-(bromomethyl)phenyl]methyl]benzene
CID 11110991

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-(3-methoxypropyl)benzene?
The IUPAC name of 1-(bromomethyl)-2-(3-methoxypropyl)benzene (CID 59382353) is 1-(bromomethyl)-2-(3-methoxypropyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-2-(3-methoxypropyl)benzene?
The canonical SMILES for 1-(bromomethyl)-2-(3-methoxypropyl)benzene is COCCCc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-(3-methoxypropyl)benzene?
The InChIKey is VFPWEKCMJHUQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO/c1-13-8-4-7-10-5-2-3-6-11(10)9-12/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 1-(bromomethyl)-2-(3-methoxypropyl)benzene?
1-(bromomethyl)-2-(3-methoxypropyl)benzene has a molecular weight of 243.14 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-(3-methoxypropyl)benzene is sourced from PubChem (CID 59382353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).