3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride

C17H20Cl3N3 — CID 45378953

IUPAC3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIInChI=1S/C17H18ClN3.2ClH/c18-17-15(10-2-1-3-12(19)6-10)7-11(9-20-17)14-8-13-4-5-16(14)21-13;;/h1-3,6-7,9,13-14,16,21H,4-5,8,19H2;2*1H/t13-,14+,16+;;/m0../s1
InChIKeyCXMRXHVZJLCMRR-SNGYPILLSA-N
MW372.73 g/mol
LogP4.44
Rot. Bonds2

About 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride

3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride (PubChem CID 45378953) has the molecular formula C17H20Cl3N3 and a molecular weight of 372.73 g/mol. Its IUPAC name is 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride.

Molecular Properties

Compound Name3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride
PubChem CID45378953
Molecular FormulaC17H20Cl3N3
Molecular Weight372.73 g/mol
Exact Mass371.07
IUPAC Name3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIInChI=1S/C17H18ClN3.2ClH/c18-17-15(10-2-1-3-12(19)6-10)7-11(9-20-17)14-8-13-4-5-16(14)21-13;;/h1-3,6-7,9,13-14,16,21H,4-5,8,19H2;2*1H/t13-,14+,16+;;/m0../s1
InChIKeyCXMRXHVZJLCMRR-SNGYPILLSA-N
XLogP4.44
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride?
The IUPAC name of 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride (CID 45378953) is 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride.
What is the SMILES notation for 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride?
The canonical SMILES for 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride is Cl.Cl.Nc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1.
What is the InChIKey of 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride?
The InChIKey is CXMRXHVZJLCMRR-SNGYPILLSA-N. The full InChI is InChI=1S/C17H18ClN3.2ClH/c18-17-15(10-2-1-3-12(19)6-10)7-11(9-20-17)14-8-13-4-5-16(14)21-13;;/h1-3,6-7,9,13-14,16,21H,4-5,8,19H2;2*1H/t13-,14+,16+;;/m0../s1.
What are the key properties of 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride?
3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride has a molecular weight of 372.73 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride is sourced from PubChem (CID 45378953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).