2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride

C13H22Cl3N3 — CID 120728516

IUPAC2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride
SMILESCl.Cl.NCCC1CCCN(Cc2ccncc2Cl)C1
InChIInChI=1S/C13H20ClN3.2ClH/c14-13-8-16-6-4-12(13)10-17-7-1-2-11(9-17)3-5-15;;/h4,6,8,11H,1-3,5,7,9-10,15H2;2*1H
InChIKeyDJAIAXXZEDXQDC-UHFFFAOYSA-N
MW326.70 g/mol
LogP3.14
Rot. Bonds4

About 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride

2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride (PubChem CID 120728516) has the molecular formula C13H22Cl3N3 and a molecular weight of 326.70 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride
PubChem CID120728516
Molecular FormulaC13H22Cl3N3
Molecular Weight326.70 g/mol
Exact Mass325.09
IUPAC Name2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride
SMILESCl.Cl.NCCC1CCCN(Cc2ccncc2Cl)C1
InChIInChI=1S/C13H20ClN3.2ClH/c14-13-8-16-6-4-12(13)10-17-7-1-2-11(9-17)3-5-15;;/h4,6,8,11H,1-3,5,7,9-10,15H2;2*1H
InChIKeyDJAIAXXZEDXQDC-UHFFFAOYSA-N
XLogP3.14
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728383
1-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914421
2-[1-[(2,5-dichlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728466
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728637
3-[(3R)-1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 97270149
2-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728185
2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728723
1-[1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]piperidin-4-amine
CID 80553973
2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120846304
2-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120846233
2-[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 112652826
(3S)-1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-ol
CID 79031489

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride?
The IUPAC name of 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride (CID 120728516) is 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride?
The canonical SMILES for 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride is Cl.Cl.NCCC1CCCN(Cc2ccncc2Cl)C1.
What is the InChIKey of 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride?
The InChIKey is DJAIAXXZEDXQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3.2ClH/c14-13-8-16-6-4-12(13)10-17-7-1-2-11(9-17)3-5-15;;/h4,6,8,11H,1-3,5,7,9-10,15H2;2*1H.
What are the key properties of 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride?
2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride has a molecular weight of 326.70 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 120728516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).