N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline

C17H13ClF2N2O — CID 46551954

IUPACN-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline
SMILESCOc1ccc2cc(CNc3cc(F)cc(F)c3)c(Cl)nc2c1
InChIInChI=1S/C17H13ClF2N2O/c1-23-15-3-2-10-4-11(17(18)22-16(10)8-15)9-21-14-6-12(19)5-13(20)7-14/h2-8,21H,9H2,1H3
InChIKeyXFFNPOJDVRGUBW-UHFFFAOYSA-N
MW334.75 g/mol
LogP4.79
Rot. Bonds4

About N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline

N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline (PubChem CID 46551954) has the molecular formula C17H13ClF2N2O and a molecular weight of 334.75 g/mol. Its IUPAC name is N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline.

Molecular Properties

Compound NameN-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline
PubChem CID46551954
Molecular FormulaC17H13ClF2N2O
Molecular Weight334.75 g/mol
Exact Mass334.07
IUPAC NameN-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline
SMILESCOc1ccc2cc(CNc3cc(F)cc(F)c3)c(Cl)nc2c1
InChIInChI=1S/C17H13ClF2N2O/c1-23-15-3-2-10-4-11(17(18)22-16(10)8-15)9-21-14-6-12(19)5-13(20)7-14/h2-8,21H,9H2,1H3
InChIKeyXFFNPOJDVRGUBW-UHFFFAOYSA-N
XLogP4.79
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-fluoro-7-methoxyquinoline
CID 22030591
3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 103818380
2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline
CID 66234728
2-chloro-7-methoxy-3-(prop-2-enoxymethyl)quinoline
CID 54939655
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-1-(4-ethylphenyl)-N-methylmethanamine
CID 16567666
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-methyl-1-(4-methylphenyl)methanamine
CID 16567687
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-ethylpropan-1-amine
CID 60921581
2-chloro-7-methoxy-3-(3-methylbutoxymethyl)quinoline
CID 60922871
3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol
CID 103706012
2-chloro-3-(fluoromethyl)-6-methoxyquinoline
CID 163369933
2-chloro-3-(cyclohexyloxymethyl)-7-methoxyquinoline
CID 60922487
2-chloro-7-methoxy-3-(oxetan-3-yloxymethyl)quinoline
CID 102606175

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline?
The IUPAC name of N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline (CID 46551954) is N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline.
What is the SMILES notation for N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline?
The canonical SMILES for N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline is COc1ccc2cc(CNc3cc(F)cc(F)c3)c(Cl)nc2c1.
What is the InChIKey of N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline?
The InChIKey is XFFNPOJDVRGUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O/c1-23-15-3-2-10-4-11(17(18)22-16(10)8-15)9-21-14-6-12(19)5-13(20)7-14/h2-8,21H,9H2,1H3.
What are the key properties of N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline?
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline has a molecular weight of 334.75 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline is sourced from PubChem (CID 46551954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).