1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline

C17H13BrClNO — CID 106769652

IUPAC1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline
SMILESClCc1cnc(OCc2ccccc2Br)c2ccccc12
InChIInChI=1S/C17H13BrClNO/c18-16-8-4-1-5-12(16)11-21-17-15-7-3-2-6-14(15)13(9-19)10-20-17/h1-8,10H,9,11H2
InChIKeyUUYVHVOXTKYGIY-UHFFFAOYSA-N
MW362.65 g/mol
LogP5.32
Rot. Bonds4

About 1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline

1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline (PubChem CID 106769652) has the molecular formula C17H13BrClNO and a molecular weight of 362.65 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline.

Molecular Properties

Compound Name1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline
PubChem CID106769652
Molecular FormulaC17H13BrClNO
Molecular Weight362.65 g/mol
Exact Mass360.99
IUPAC Name1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline
SMILESClCc1cnc(OCc2ccccc2Br)c2ccccc12
InChIInChI=1S/C17H13BrClNO/c18-16-8-4-1-5-12(16)11-21-17-15-7-3-2-6-14(15)13(9-19)10-20-17/h1-8,10H,9,11H2
InChIKeyUUYVHVOXTKYGIY-UHFFFAOYSA-N
XLogP5.32
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline
CID 106769651
1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 106769394
4-[(2-bromophenyl)methoxy]-5-chloropyrimidin-2-amine
CID 82824989
4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
CID 106769529
[1-[(4-bromophenyl)methoxy]isoquinolin-4-yl]methanol
CID 106768840
1-bromo-2-[[3-(chloromethyl)phenoxy]methyl]benzene
CID 28543153
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460
6-[(2-bromophenyl)methoxy]-5-methylpyridin-3-amine
CID 82827886
4-[(2-bromophenyl)methoxy]-5-methylpyrimidin-2-amine
CID 82825383
N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine
CID 102740457
4-(chloromethyl)-1-(2,4-dichlorophenoxy)isoquinoline
CID 106769528

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline?
The IUPAC name of 1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline (CID 106769652) is 1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline.
What is the SMILES notation for 1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline?
The canonical SMILES for 1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline is ClCc1cnc(OCc2ccccc2Br)c2ccccc12.
What is the InChIKey of 1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline?
The InChIKey is UUYVHVOXTKYGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO/c18-16-8-4-1-5-12(16)11-21-17-15-7-3-2-6-14(15)13(9-19)10-20-17/h1-8,10H,9,11H2.
What are the key properties of 1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline?
1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline has a molecular weight of 362.65 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline is sourced from PubChem (CID 106769652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).