2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline

C17H22ClNO2 — CID 66234728

IUPAC2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline
SMILESCOc1ccc2cc(COCCC(C)(C)C)c(Cl)nc2c1
InChIInChI=1S/C17H22ClNO2/c1-17(2,3)7-8-21-11-13-9-12-5-6-14(20-4)10-15(12)19-16(13)18/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyBNMWYCUZNJYYCZ-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.85
Rot. Bonds5

About 2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline

2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline (PubChem CID 66234728) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline.

Molecular Properties

Compound Name2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline
PubChem CID66234728
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline
SMILESCOc1ccc2cc(COCCC(C)(C)C)c(Cl)nc2c1
InChIInChI=1S/C17H22ClNO2/c1-17(2,3)7-8-21-11-13-9-12-5-6-14(20-4)10-15(12)19-16(13)18/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyBNMWYCUZNJYYCZ-UHFFFAOYSA-N
XLogP4.85
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-7-methoxy-3-(3-methylbutoxymethyl)quinoline
CID 60922871
2-chloro-7-methoxy-3-(pent-4-enoxymethyl)quinoline
CID 79114213
2-chloro-7-methoxy-3-(prop-2-enoxymethyl)quinoline
CID 54939655
2-chloro-7-methoxy-3-(oxetan-3-yloxymethyl)quinoline
CID 102606175
2-chloro-3-(cyclohexyloxymethyl)-7-methoxyquinoline
CID 60922487
3-(butoxymethyl)-7-methoxyquinolin-2-amine
CID 55044888
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline
CID 46551954
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-ethylpropan-1-amine
CID 60921581
2-chloro-3-(2-methoxyethoxymethyl)quinoline
CID 54938690
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-chloro-7-methoxyquinoline
CID 61072763
2-chloro-3-fluoro-7-methoxyquinoline
CID 22030591
3-[(2-chloro-7-methoxyquinolin-3-yl)methyl]imidazolidine-2,4-dione
CID 60624289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline?
The IUPAC name of 2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline (CID 66234728) is 2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline.
What is the SMILES notation for 2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline?
The canonical SMILES for 2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline is COc1ccc2cc(COCCC(C)(C)C)c(Cl)nc2c1.
What is the InChIKey of 2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline?
The InChIKey is BNMWYCUZNJYYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-17(2,3)7-8-21-11-13-9-12-5-6-14(20-4)10-15(12)19-16(13)18/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of 2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline?
2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline has a molecular weight of 307.82 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline is sourced from PubChem (CID 66234728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).