1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine

C14H28N2O — CID 62476795

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine
SMILESCOCCC(N)CN1CCC2CCCCC2C1
InChIInChI=1S/C14H28N2O/c1-17-9-7-14(15)11-16-8-6-12-4-2-3-5-13(12)10-16/h12-14H,2-11,15H2,1H3
InChIKeyRSUKTARILMGPDX-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.86
Rot. Bonds5

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine (PubChem CID 62476795) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine
PubChem CID62476795
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine
SMILESCOCCC(N)CN1CCC2CCCCC2C1
InChIInChI=1S/C14H28N2O/c1-17-9-7-14(15)11-16-8-6-12-4-2-3-5-13(12)10-16/h12-14H,2-11,15H2,1H3
InChIKeyRSUKTARILMGPDX-UHFFFAOYSA-N
XLogP1.86
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine with MolForge

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Related Compounds

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine
CID 82750721
4-methoxy-1-(4-methylpiperidin-1-yl)butan-2-amine
CID 62477662
(2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine
CID 130623539
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutan-2-amine
CID 43620484
(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine
CID 124552270
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylpentan-2-amine
CID 124839971
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine
CID 43620478
1-(3-ethyl-4-methylpiperazin-1-yl)-4-methoxybutan-2-amine
CID 63621254
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-cyclohexylethanamine
CID 104744955
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-methoxybutan-2-amine
CID 104959201
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine
CID 55089962
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methoxypentan-2-amine
CID 102726953

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine (CID 62476795) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine is COCCC(N)CN1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine?
The InChIKey is RSUKTARILMGPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-17-9-7-14(15)11-16-8-6-12-4-2-3-5-13(12)10-16/h12-14H,2-11,15H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine has a molecular weight of 240.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine is sourced from PubChem (CID 62476795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).