3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline

C17H13BrClNO — CID 82804010

IUPAC3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline
SMILESClc1nc2ccccc2cc1COCc1cccc(Br)c1
InChIInChI=1S/C17H13BrClNO/c18-15-6-3-4-12(8-15)10-21-11-14-9-13-5-1-2-7-16(13)20-17(14)19/h1-9H,10-11H2
InChIKeyAWMPRBGNUZMVCX-UHFFFAOYSA-N
MW362.65 g/mol
LogP5.37
Rot. Bonds4

About 3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline

3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline (PubChem CID 82804010) has the molecular formula C17H13BrClNO and a molecular weight of 362.65 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline.

Molecular Properties

Compound Name3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline
PubChem CID82804010
Molecular FormulaC17H13BrClNO
Molecular Weight362.65 g/mol
Exact Mass360.99
IUPAC Name3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline
SMILESClc1nc2ccccc2cc1COCc1cccc(Br)c1
InChIInChI=1S/C17H13BrClNO/c18-15-6-3-4-12(8-15)10-21-11-14-9-13-5-1-2-7-16(13)20-17(14)19/h1-9H,10-11H2
InChIKeyAWMPRBGNUZMVCX-UHFFFAOYSA-N
XLogP5.37
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 ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-(2-methoxyethoxymethyl)quinoline
CID 54938690
3-benzyl-2-chloroquinoline
CID 14001237
1-bromo-3-[(4-chlorophenyl)methoxymethyl]benzene
CID 65125960
3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline
CID 81314347
[4-[(3-bromophenyl)methoxymethyl]-3-chlorophenyl]methanamine
CID 102663616
(2-chloroquinolin-3-yl)methanamine
CID 71748539
2-chloro-3-(1-ethoxypropan-2-yloxymethyl)quinoline
CID 103487973
2-[(2-chloroquinolin-3-yl)methoxy]aniline
CID 61026521
tert-butyl-[(2-chloroquinolin-3-yl)methoxy]-dimethylsilane
CID 144823426
[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
1-bromo-3-[(3-phenoxyphenyl)methoxymethyl]benzene
CID 67395522
4-bromo-2-chloro-1-[(3-chlorophenyl)methoxymethyl]benzene
CID 113471414

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline?
The IUPAC name of 3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline (CID 82804010) is 3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline.
What is the SMILES notation for 3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline?
The canonical SMILES for 3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline is Clc1nc2ccccc2cc1COCc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline?
The InChIKey is AWMPRBGNUZMVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO/c18-15-6-3-4-12(8-15)10-21-11-14-9-13-5-1-2-7-16(13)20-17(14)19/h1-9H,10-11H2.
What are the key properties of 3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline?
3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline has a molecular weight of 362.65 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline is sourced from PubChem (CID 82804010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).