N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine

C15H30N2O — CID 55089962

IUPACN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCN1CCC2CCCCC2C1
InChIInChI=1S/C15H30N2O/c1-18-12-4-8-16-9-11-17-10-7-14-5-2-3-6-15(14)13-17/h14-16H,2-13H2,1H3
InChIKeyNYZBQJKEKZWRDT-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.12
Rot. Bonds7

About N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine

N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine (PubChem CID 55089962) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine
PubChem CID55089962
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC NameN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCN1CCC2CCCCC2C1
InChIInChI=1S/C15H30N2O/c1-18-12-4-8-16-9-11-17-10-7-14-5-2-3-6-15(14)13-17/h14-16H,2-13H2,1H3
InChIKeyNYZBQJKEKZWRDT-UHFFFAOYSA-N
XLogP2.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.12
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

N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine
CID 63502695
3-methoxy-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]propan-1-amine
CID 63167922
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 55024318
N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-3-methoxypropan-1-amine
CID 79936511
1-[2-(3-methoxypropylamino)ethyl]-N,N-dimethylpiperidin-4-amine
CID 55089801
3-methoxy-N-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]propan-1-amine
CID 62574425
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
CID 60841189
N-(2-methoxyethyl)-2-(3-methoxypyrrolidin-1-yl)ethanamine
CID 103534749
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58878293
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine
CID 62476795
N-(2-methoxyethyl)-2-(3-methylpiperidin-1-yl)ethanamine
CID 62575106

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine (CID 55089962) is N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine is COCCCNCCN1CCC2CCCCC2C1.
What is the InChIKey of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine?
The InChIKey is NYZBQJKEKZWRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-18-12-4-8-16-9-11-17-10-7-14-5-2-3-6-15(14)13-17/h14-16H,2-13H2,1H3.
What are the key properties of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine?
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine has a molecular weight of 254.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 55089962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).