1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one

C16H24N2O — CID 82175636

IUPAC1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
SMILESCCC(N)c1ccc2c(c1)CN(C(=O)C(C)C)CC2
InChIInChI=1S/C16H24N2O/c1-4-15(17)13-6-5-12-7-8-18(10-14(12)9-13)16(19)11(2)3/h5-6,9,11,15H,4,7-8,10,17H2,1-3H3
InChIKeyUOOBKPUOTPOCET-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.64
Rot. Bonds3

About 1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one

1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one (PubChem CID 82175636) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
PubChem CID82175636
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
SMILESCCC(N)c1ccc2c(c1)CN(C(=O)C(C)C)CC2
InChIInChI=1S/C16H24N2O/c1-4-15(17)13-6-5-12-7-8-18(10-14(12)9-13)16(19)11(2)3/h5-6,9,11,15H,4,7-8,10,17H2,1-3H3
InChIKeyUOOBKPUOTPOCET-UHFFFAOYSA-N
XLogP2.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[7-(1-hydroxy-2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175648
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 129229113
1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175702
N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide
CID 16943946
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943910
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
CID 16943958
2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 103930410
1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175296
3-(ethylamino)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 62852740

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one (CID 82175636) is 1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one is CCC(N)c1ccc2c(c1)CN(C(=O)C(C)C)CC2.
What is the InChIKey of 1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
The InChIKey is UOOBKPUOTPOCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-4-15(17)13-6-5-12-7-8-18(10-14(12)9-13)16(19)11(2)3/h5-6,9,11,15H,4,7-8,10,17H2,1-3H3.
What are the key properties of 1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 82175636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).