2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene

C12H16BrClO — CID 43141990

IUPAC2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene
SMILESCC(C)CCOc1ccc(Cl)cc1CBr
InChIInChI=1S/C12H16BrClO/c1-9(2)5-6-15-12-4-3-11(14)7-10(12)8-13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyWKQORJOUEFCCEP-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.66
Rot. Bonds5

About 2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene

2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene (PubChem CID 43141990) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene
PubChem CID43141990
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene
SMILESCC(C)CCOc1ccc(Cl)cc1CBr
InChIInChI=1S/C12H16BrClO/c1-9(2)5-6-15-12-4-3-11(14)7-10(12)8-13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyWKQORJOUEFCCEP-UHFFFAOYSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.66
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-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008
2-(bromomethyl)-4-chloro-1-(2-methylpropoxy)benzene
CID 43142000
2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
CID 59245479
2-(bromomethyl)-4-chloro-1-(2-methoxyethoxy)benzene
CID 43142012
4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene
CID 63534668
1-[5-chloro-2-(3-methylbutoxy)phenyl]butan-2-amine
CID 63421655
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
2-[2-(bromomethyl)-4-chlorophenoxy]ethyl carbamate
CID 175387864
1-[5-chloro-2-(3-methylbutoxy)phenyl]-N-methylethanamine
CID 55135205
2-(bromomethyl)-4-chloro-1-[(2,5-dichlorophenyl)methoxy]benzene
CID 65316926
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
CID 143249325
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene?
The IUPAC name of 2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene (CID 43141990) is 2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene is CC(C)CCOc1ccc(Cl)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene?
The InChIKey is WKQORJOUEFCCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-9(2)5-6-15-12-4-3-11(14)7-10(12)8-13/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene?
2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene has a molecular weight of 291.62 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene is sourced from PubChem (CID 43141990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).