1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene

C13H19BrO3 — CID 54957915

IUPAC1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
SMILESCOc1cccc(CBr)c1OCCOC(C)C
InChIInChI=1S/C13H19BrO3/c1-10(2)16-7-8-17-13-11(9-14)5-4-6-12(13)15-3/h4-6,10H,7-9H2,1-3H3
InChIKeyLQXWFVBQVHHMLS-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.39
Rot. Bonds7

About 1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene

1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene (PubChem CID 54957915) has the molecular formula C13H19BrO3 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
PubChem CID54957915
Molecular FormulaC13H19BrO3
Molecular Weight303.20 g/mol
Exact Mass302.05
IUPAC Name1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
SMILESCOc1cccc(CBr)c1OCCOC(C)C
InChIInChI=1S/C13H19BrO3/c1-10(2)16-7-8-17-13-11(9-14)5-4-6-12(13)15-3/h4-6,10H,7-9H2,1-3H3
InChIKeyLQXWFVBQVHHMLS-UHFFFAOYSA-N
XLogP3.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54957914
1-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 61483304
1-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]butan-2-amine
CID 61483305
1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 60926789
1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
CID 63534182
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
CID 43471913
2-[2-[2-[2-[2,6-bis(bromomethyl)phenoxy]ethoxy]phenoxy]ethoxy]-1,3-bis(bromomethyl)benzene
CID 71329132
1-[3-methoxy-2-(2-methoxyethoxy)phenyl]propan-2-amine
CID 60907501
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-methoxybenzene
CID 43659017
N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208974

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene (CID 54957915) is 1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene is COc1cccc(CBr)c1OCCOC(C)C.
What is the InChIKey of 1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene?
The InChIKey is LQXWFVBQVHHMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3/c1-10(2)16-7-8-17-13-11(9-14)5-4-6-12(13)15-3/h4-6,10H,7-9H2,1-3H3.
What are the key properties of 1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene?
1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene has a molecular weight of 303.20 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene is sourced from PubChem (CID 54957915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).