4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride

C16H20Cl2FN3O — CID 68781108

IUPAC4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride
SMILESCNC1(COc2cnc(F)c(-c3ccc(N)cc3)c2)CC1.Cl.Cl
InChIInChI=1S/C16H18FN3O.2ClH/c1-19-16(6-7-16)10-21-13-8-14(15(17)20-9-13)11-2-4-12(18)5-3-11;;/h2-5,8-9,19H,6-7,10,18H2,1H3;2*1H
InChIKeyGOMDOYPQGLCNDT-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.44
Rot. Bonds5

About 4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride

4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride (PubChem CID 68781108) has the molecular formula C16H20Cl2FN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is 4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride.

Molecular Properties

Compound Name4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride
PubChem CID68781108
Molecular FormulaC16H20Cl2FN3O
Molecular Weight360.26 g/mol
Exact Mass359.10
IUPAC Name4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride
SMILESCNC1(COc2cnc(F)c(-c3ccc(N)cc3)c2)CC1.Cl.Cl
InChIInChI=1S/C16H18FN3O.2ClH/c1-19-16(6-7-16)10-21-13-8-14(15(17)20-9-13)11-2-4-12(18)5-3-11;;/h2-5,8-9,19H,6-7,10,18H2,1H3;2*1H
InChIKeyGOMDOYPQGLCNDT-UHFFFAOYSA-N
XLogP3.44
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline
CID 68781109
1-[[5-(4-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]-N-methylcyclopropan-1-amine
CID 68780700
1-[(6-chloro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]-N-methylcyclopropan-1-amine
CID 87485485
4-[2-chloro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride
CID 140558262
[1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methanamine;dihydrochloride
CID 68780926
3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride
CID 68779391
[1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride
CID 68780892
1-[[5-(2,6-dichlorophenyl)-3-pyridinyl]oxymethyl]-N-methylcyclopropan-1-amine
CID 68527301
N-methyl-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropan-1-amine
CID 68530219
3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride
CID 68782480
2-fluoro-5-methoxy-3-[4-(trifluoromethyl)phenyl]pyridine
CID 133089527
3-(3,4-dichlorophenyl)-2-fluoro-5-methoxypyridine
CID 133090437

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride?
The IUPAC name of 4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride (CID 68781108) is 4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride.
What is the SMILES notation for 4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride?
The canonical SMILES for 4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride is CNC1(COc2cnc(F)c(-c3ccc(N)cc3)c2)CC1.Cl.Cl.
What is the InChIKey of 4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride?
The InChIKey is GOMDOYPQGLCNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O.2ClH/c1-19-16(6-7-16)10-21-13-8-14(15(17)20-9-13)11-2-4-12(18)5-3-11;;/h2-5,8-9,19H,6-7,10,18H2,1H3;2*1H.
What are the key properties of 4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride?
4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride has a molecular weight of 360.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride is sourced from PubChem (CID 68781108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).