3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane

C13H18ClN3 — CID 115314484

IUPAC3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESClc1ccnc(CN2CCC3CCC(C2)N3)c1
InChIInChI=1S/C13H18ClN3/c14-10-3-5-15-13(7-10)9-17-6-4-11-1-2-12(8-17)16-11/h3,5,7,11-12,16H,1-2,4,6,8-9H2
InChIKeyTYYZYUPSCWHKOD-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.06
Rot. Bonds2

About 3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane

3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314484) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314484
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESClc1ccnc(CN2CCC3CCC(C2)N3)c1
InChIInChI=1S/C13H18ClN3/c14-10-3-5-15-13(7-10)9-17-6-4-11-1-2-12(8-17)16-11/h3,5,7,11-12,16H,1-2,4,6,8-9H2
InChIKeyTYYZYUPSCWHKOD-UHFFFAOYSA-N
XLogP2.06
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927254
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491207
3-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841985
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927603
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-1,2-oxazole;hydrochloride
CID 119927525
1-[(4-chloro-2-pyridinyl)methyl]azetidin-3-ol
CID 79245723
4-chloro-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyridine
CID 79256164
2-[1-[(4-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethanamine
CID 79254918
1-[(4-chloro-2-pyridinyl)methyl]-4-cyclopentylpiperazine
CID 79256003
3-[(5-chloro-2-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927486
4-[(4-chloro-2-pyridinyl)methyl]morpholine
CID 22025268
ethyl 1-[(4-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 79255884

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 115314484) is 3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane is Clc1ccnc(CN2CCC3CCC(C2)N3)c1.
What is the InChIKey of 3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is TYYZYUPSCWHKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c14-10-3-5-15-13(7-10)9-17-6-4-11-1-2-12(8-17)16-11/h3,5,7,11-12,16H,1-2,4,6,8-9H2.
What are the key properties of 3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 251.76 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).