2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine

C20H27N3 — CID 118727073

IUPAC2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine
SMILESc1ccc(CC2CCN(CCNCc3cccnc3)CC2)cc1
InChIInChI=1S/C20H27N3/c1-2-5-18(6-3-1)15-19-8-12-23(13-9-19)14-11-22-17-20-7-4-10-21-16-20/h1-7,10,16,19,22H,8-9,11-15,17H2
InChIKeyLYFDSSBMWRKDAF-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.13
Rot. Bonds7

About 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine

2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 118727073) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID118727073
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine
SMILESc1ccc(CC2CCN(CCNCc3cccnc3)CC2)cc1
InChIInChI=1S/C20H27N3/c1-2-5-18(6-3-1)15-19-8-12-23(13-9-19)14-11-22-17-20-7-4-10-21-16-20/h1-7,10,16,19,22H,8-9,11-15,17H2
InChIKeyLYFDSSBMWRKDAF-UHFFFAOYSA-N
XLogP3.13
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Anabasine
CID 205586
Nornicotine
CID 91462
Pheniramine
CID 4761
3-(Pyrrolidin-2-yl)pyridine
CID 412
(+-)-Anabasine
CID 2181
5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
Azatadine
CID 19861
Anabaseine
CID 18985
4-Phenylpyridine
CID 13651
3-Phenylpyridine
CID 13886
Lanicemine
CID 9794203
(-)-Anatabine
CID 11388

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine (CID 118727073) is 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine is c1ccc(CC2CCN(CCNCc3cccnc3)CC2)cc1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is LYFDSSBMWRKDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3/c1-2-5-18(6-3-1)15-19-8-12-23(13-9-19)14-11-22-17-20-7-4-10-21-16-20/h1-7,10,16,19,22H,8-9,11-15,17H2.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine?
2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 309.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 118727073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).