2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine

C24H27N3O — CID 78858014

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESc1ccc(COc2ccccc2CNCCN2CCc3ccccc3C2)nc1
InChIInChI=1S/C24H27N3O/c1-2-9-22-18-27(15-12-20(22)7-1)16-14-25-17-21-8-3-4-11-24(21)28-19-23-10-5-6-13-26-23/h1-11,13,25H,12,14-19H2
InChIKeySTSCHLUQWHCOAK-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.81
Rot. Bonds8

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine (PubChem CID 78858014) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine
PubChem CID78858014
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESc1ccc(COc2ccccc2CNCCN2CCc3ccccc3C2)nc1
InChIInChI=1S/C24H27N3O/c1-2-9-22-18-27(15-12-20(22)7-1)16-14-25-17-21-8-3-4-11-24(21)28-19-23-10-5-6-13-26-23/h1-11,13,25H,12,14-19H2
InChIKeySTSCHLUQWHCOAK-UHFFFAOYSA-N
XLogP3.81
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]propan-1-ol
CID 110883598
2-(5-methylfuran-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 119107154
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194019
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881579
2-ethyl-2-[[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]methyl]butanoic acid
CID 122129162
3-[2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]-1,3-oxazolidin-2-one
CID 45210908
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109023313
2-(4-ethylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 55024068
(2S)-1-[2-[(cyclopropylmethylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 25298412
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 78877945
2-methoxy-N-[[2-(2-pyridin-2-ylethoxy)phenyl]methyl]ethanamine
CID 63058176
2-methyl-3-(2-methylimidazol-1-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 119122449

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine (CID 78858014) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine is c1ccc(COc2ccccc2CNCCN2CCc3ccccc3C2)nc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine?
The InChIKey is STSCHLUQWHCOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-2-9-22-18-27(15-12-20(22)7-1)16-14-25-17-21-8-3-4-11-24(21)28-19-23-10-5-6-13-26-23/h1-11,13,25H,12,14-19H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine has a molecular weight of 373.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 78858014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).