1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one

C14H26N2O — CID 54924244

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H26N2O/c1-15-9-4-7-14(17)16-10-8-12-5-2-3-6-13(12)11-16/h12-13,15H,2-11H2,1H3
InChIKeyFDFCMJYTNLLIDD-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.02
Rot. Bonds4

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one (PubChem CID 54924244) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
PubChem CID54924244
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H26N2O/c1-15-9-4-7-14(17)16-10-8-12-5-2-3-6-13(12)11-16/h12-13,15H,2-11H2,1H3
InChIKeyFDFCMJYTNLLIDD-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
CID 43620227
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(methylamino)propan-1-one
CID 115559774
4-(methylamino)-1-(3-methylpiperidin-1-yl)butan-1-one
CID 60841501
1-(4-cyclopentyloxypiperidin-1-yl)-4-(methylamino)butan-1-one
CID 119765233
1-(3-hydroxy-4-methylpiperidin-1-yl)-4-(methylamino)butan-1-one
CID 102957222
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromopropan-1-one
CID 66795198
4-(methylamino)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 60649292
4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
CID 119892528
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one
CID 63151718
4-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119806019
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119743484
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
CID 60841189

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one (CID 54924244) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one is CNCCCC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one?
The InChIKey is FDFCMJYTNLLIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-15-9-4-7-14(17)16-10-8-12-5-2-3-6-13(12)11-16/h12-13,15H,2-11H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one has a molecular weight of 238.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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-(methylamino)butan-1-one is sourced from PubChem (CID 54924244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).