(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C13H18ClN3 — CID 167828703

IUPAC(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESClc1ccc(CN[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C13H18ClN3/c14-13-2-1-10(8-16-13)7-15-12-9-17-5-3-11(12)4-6-17/h1-2,8,11-12,15H,3-7,9H2/t12-/m0/s1
InChIKeyLLVLWWAYXITNRK-LBPRGKRZSA-N
MW251.76 g/mol
LogP1.92
Rot. Bonds3

About (3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 167828703) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is (3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID167828703
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESClc1ccc(CN[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C13H18ClN3/c14-13-2-1-10(8-16-13)7-15-12-9-17-5-3-11(12)4-6-17/h1-2,8,11-12,15H,3-7,9H2/t12-/m0/s1
InChIKeyLLVLWWAYXITNRK-LBPRGKRZSA-N
XLogP1.92
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 51.92
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

N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
N-[(3-bromo-4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 83236019
N-[(6-chloro-3-pyridinyl)methyl]cyclopropanamine
CID 53385515
N-[(6-methoxy-3-pyridinyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105363784
N-[(6-chloro-3-pyridinyl)methyl]cyclohexanamine
CID 59828914
4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid
CID 90782417
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158799
(3S)-N-[(6-chloro-3-pyridinyl)methyl]piperidin-3-amine;hydrochloride
CID 71639863
2-(aminomethyl)-N-[(6-chloro-3-pyridinyl)methyl]cyclopentan-1-amine
CID 86257637
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
CID 43180262

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 167828703) is (3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Clc1ccc(CN[C@H]2CN3CCC2CC3)cn1.
What is the InChIKey of (3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is LLVLWWAYXITNRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18ClN3/c14-13-2-1-10(8-16-13)7-15-12-9-17-5-3-11(12)4-6-17/h1-2,8,11-12,15H,3-7,9H2/t12-/m0/s1.
What are the key properties of (3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 251.76 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 167828703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).