1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene

C11H14BrClO — CID 103985115

IUPAC1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene
SMILESCOCC(CCl)Cc1ccc(Br)cc1
InChIInChI=1S/C11H14BrClO/c1-14-8-10(7-13)6-9-2-4-11(12)5-3-9/h2-5,10H,6-8H2,1H3
InChIKeyJSDKGYLSHHSRQP-UHFFFAOYSA-N
MW277.59 g/mol
LogP3.49
Rot. Bonds5

About 1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene

1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene (PubChem CID 103985115) has the molecular formula C11H14BrClO and a molecular weight of 277.59 g/mol. Its IUPAC name is 1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene
PubChem CID103985115
Molecular FormulaC11H14BrClO
Molecular Weight277.59 g/mol
Exact Mass275.99
IUPAC Name1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene
SMILESCOCC(CCl)Cc1ccc(Br)cc1
InChIInChI=1S/C11H14BrClO/c1-14-8-10(7-13)6-9-2-4-11(12)5-3-9/h2-5,10H,6-8H2,1H3
InChIKeyJSDKGYLSHHSRQP-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.59
LogP ≤ 53.49
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

2-[(4-bromophenyl)methyl]-4-methoxybutan-1-amine
CID 62529185
4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene
CID 66035939
2-[(4-bromophenyl)methyl]-4-methoxy-N-methylbutan-1-amine
CID 62514878
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene
CID 66036170
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
1-bromo-4-[2-(bromomethyl)-4-(2-methoxyethoxy)butyl]benzene
CID 66042497
1-bromo-4-(2,2-dimethoxyethyl)benzene
CID 11550515
1-bromo-4-(2,3-dichloropropyl)benzene
CID 86177885
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
CID 104650668
1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene
CID 66034598
4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene
CID 66036394

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene?
The IUPAC name of 1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene (CID 103985115) is 1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene?
The canonical SMILES for 1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene is COCC(CCl)Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene?
The InChIKey is JSDKGYLSHHSRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO/c1-14-8-10(7-13)6-9-2-4-11(12)5-3-9/h2-5,10H,6-8H2,1H3.
What are the key properties of 1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene?
1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene has a molecular weight of 277.59 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene is sourced from PubChem (CID 103985115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).