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

C16H20Cl2FN3O — CID 68779391

IUPAC3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride
SMILESCl.Cl.NCC1(COc2cnc(F)c(-c3cccc(N)c3)c2)CC1
InChIInChI=1S/C16H18FN3O.2ClH/c17-15-14(11-2-1-3-12(19)6-11)7-13(8-20-15)21-10-16(9-18)4-5-16;;/h1-3,6-8H,4-5,9-10,18-19H2;2*1H
InChIKeyGVWRYDOVUYHTBK-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.43
Rot. Bonds5

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

3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride (PubChem CID 68779391) has the molecular formula C16H20Cl2FN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride.

Molecular Properties

Compound Name3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride
PubChem CID68779391
Molecular FormulaC16H20Cl2FN3O
Molecular Weight360.26 g/mol
Exact Mass359.10
IUPAC Name3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride
SMILESCl.Cl.NCC1(COc2cnc(F)c(-c3cccc(N)c3)c2)CC1
InChIInChI=1S/C16H18FN3O.2ClH/c17-15-14(11-2-1-3-12(19)6-11)7-13(8-20-15)21-10-16(9-18)4-5-16;;/h1-3,6-8H,4-5,9-10,18-19H2;2*1H
InChIKeyGVWRYDOVUYHTBK-UHFFFAOYSA-N
XLogP3.43
TPSA74.16 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 ≤ 53.43
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'}

Analyze 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride?
The IUPAC name of 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride (CID 68779391) is 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride.
What is the SMILES notation for 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride?
The canonical SMILES for 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride is Cl.Cl.NCC1(COc2cnc(F)c(-c3cccc(N)c3)c2)CC1.
What is the InChIKey of 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride?
The InChIKey is GVWRYDOVUYHTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O.2ClH/c17-15-14(11-2-1-3-12(19)6-11)7-13(8-20-15)21-10-16(9-18)4-5-16;;/h1-3,6-8H,4-5,9-10,18-19H2;2*1H.
What are the key properties of 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride?
3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride has a molecular weight of 360.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride is sourced from PubChem (CID 68779391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).