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

C14H28N2 — CID 60841189

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
SMILESCNCCCCN1CCC2CCCCC2C1
InChIInChI=1S/C14H28N2/c1-15-9-4-5-10-16-11-8-13-6-2-3-7-14(13)12-16/h13-15H,2-12H2,1H3
InChIKeyRWMHDJHRWQDPSX-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.50
Rot. Bonds5

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

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine (PubChem CID 60841189) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
PubChem CID60841189
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
SMILESCNCCCCN1CCC2CCCCC2C1
InChIInChI=1S/C14H28N2/c1-15-9-4-5-10-16-11-8-13-6-2-3-7-14(13)12-16/h13-15H,2-12H2,1H3
InChIKeyRWMHDJHRWQDPSX-UHFFFAOYSA-N
XLogP2.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
N-methyl-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-amine
CID 63166994
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one
CID 143073916
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine
CID 63502695
2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58878293
5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one
CID 143073847
(3S)-1-[6-(methylamino)hexyl]-N-propan-2-ylpyrrolidin-3-amine
CID 167253643
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801203
(3S)-1-[6-(methylamino)hexyl]piperidin-3-amine
CID 175905935
N-methyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-amine
CID 79171030
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
CID 54924244
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-methylbutan-1-amine
CID 79943415

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine (CID 60841189) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine is CNCCCCN1CCC2CCCCC2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine?
The InChIKey is RWMHDJHRWQDPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-15-9-4-5-10-16-11-8-13-6-2-3-7-14(13)12-16/h13-15H,2-12H2,1H3.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine has a molecular weight of 224.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 60841189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).