1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one

C20H24N2O — CID 109019258

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
SMILESCc1ccccc1CNCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N2O/c1-16-6-2-3-8-18(16)14-21-12-10-20(23)22-13-11-17-7-4-5-9-19(17)15-22/h2-9,21H,10-15H2,1H3
InChIKeyJQUSFSNVZIMVCV-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.06
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one (PubChem CID 109019258) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
PubChem CID109019258
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
SMILESCc1ccccc1CNCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N2O/c1-16-6-2-3-8-18(16)14-21-12-10-20(23)22-13-11-17-7-4-5-9-19(17)15-22/h2-9,21H,10-15H2,1H3
InChIKeyJQUSFSNVZIMVCV-UHFFFAOYSA-N
XLogP3.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.06
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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109023313
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one
CID 119125906
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019284
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one
CID 50985339
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019283
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione
CID 155899884

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one (CID 109019258) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one is Cc1ccccc1CNCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one?
The InChIKey is JQUSFSNVZIMVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-16-6-2-3-8-18(16)14-21-12-10-20(23)22-13-11-17-7-4-5-9-19(17)15-22/h2-9,21H,10-15H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one has a molecular weight of 308.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one is sourced from PubChem (CID 109019258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).