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

C19H22ClN3 — CID 45378677

IUPAC3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIInChI=1S/C19H22ClN3/c1-23(2)15-5-3-4-12(8-15)17-9-13(11-21-19(17)20)16-10-14-6-7-18(16)22-14/h3-5,8-9,11,14,16,18,22H,6-7,10H2,1-2H3/t14-,16+,18+/m0/s1
InChIKeyFTFGQJKAWBRVCG-YXJHDRRASA-N
MW327.86 g/mol
LogP4.08
Rot. Bonds3

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

3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]-N,N-dimethylaniline (PubChem CID 45378677) has the molecular formula C19H22ClN3 and a molecular weight of 327.86 g/mol. Its IUPAC name is 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]-N,N-dimethylaniline
PubChem CID45378677
Molecular FormulaC19H22ClN3
Molecular Weight327.86 g/mol
Exact Mass327.15
IUPAC Name3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIInChI=1S/C19H22ClN3/c1-23(2)15-5-3-4-12(8-15)17-9-13(11-21-19(17)20)16-10-14-6-7-18(16)22-14/h3-5,8-9,11,14,16,18,22H,6-7,10H2,1-2H3/t14-,16+,18+/m0/s1
InChIKeyFTFGQJKAWBRVCG-YXJHDRRASA-N
XLogP4.08
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.08
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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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]-N,N-dimethylaniline?
The IUPAC name of 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]-N,N-dimethylaniline (CID 45378677) is 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]-N,N-dimethylaniline is CN(C)c1cccc(-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]-N,N-dimethylaniline?
The InChIKey is FTFGQJKAWBRVCG-YXJHDRRASA-N. The full InChI is InChI=1S/C19H22ClN3/c1-23(2)15-5-3-4-12(8-15)17-9-13(11-21-19(17)20)16-10-14-6-7-18(16)22-14/h3-5,8-9,11,14,16,18,22H,6-7,10H2,1-2H3/t14-,16+,18+/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]-N,N-dimethylaniline?
3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]-N,N-dimethylaniline has a molecular weight of 327.86 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 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]-N,N-dimethylaniline is sourced from PubChem (CID 45378677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).