2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine

C17H27N3 — CID 62561399

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine
SMILESc1ccc(CNCCN2CCC3CCCCC3C2)nc1
InChIInChI=1S/C17H27N3/c1-2-6-16-14-20(11-8-15(16)5-1)12-10-18-13-17-7-3-4-9-19-17/h3-4,7,9,15-16,18H,1-2,5-6,8,10-14H2
InChIKeyLPXNUBORQUHDIO-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.68
Rot. Bonds5

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine (PubChem CID 62561399) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine
PubChem CID62561399
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine
SMILESc1ccc(CNCCN2CCC3CCCCC3C2)nc1
InChIInChI=1S/C17H27N3/c1-2-6-16-14-20(11-8-15(16)5-1)12-10-18-13-17-7-3-4-9-19-17/h3-4,7,9,15-16,18H,1-2,5-6,8,10-14H2
InChIKeyLPXNUBORQUHDIO-UHFFFAOYSA-N
XLogP2.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine with MolForge

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Related Compounds

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 102728609
2-(4-methylazepan-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 63626313
2-(4-propan-2-ylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 103503493
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 66370631
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 62554392
2-(4-ethylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 55024068
N-(pyridin-2-ylmethyl)-2-[2-[1-[2-(pyridin-2-ylmethylamino)ethyl]piperidin-3-yl]-4-pyridinyl]ethanamine
CID 172594287
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 156899177
3-piperidin-1-yl-N-(pyridin-2-ylmethyl)propan-1-amine
CID 28657609
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 55024318
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
2-(2-ethyl-5-methylpyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 83221804

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine (CID 62561399) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine is c1ccc(CNCCN2CCC3CCCCC3C2)nc1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine?
The InChIKey is LPXNUBORQUHDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-2-6-16-14-20(11-8-15(16)5-1)12-10-18-13-17-7-3-4-9-19-17/h3-4,7,9,15-16,18H,1-2,5-6,8,10-14H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine has a molecular weight of 273.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine is sourced from PubChem (CID 62561399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).