2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide

C14H21N3O — CID 110456956

IUPAC2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)N1CCc2ccc(N(C)C)cc2C1
InChIInChI=1S/C14H21N3O/c1-10(14(15)18)17-7-6-11-4-5-13(16(2)3)8-12(11)9-17/h4-5,8,10H,6-7,9H2,1-3H3,(H2,15,18)
InChIKeyVSPLZRCDUCTQNI-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.98
Rot. Bonds3

About 2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide

2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide (PubChem CID 110456956) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
PubChem CID110456956
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)N1CCc2ccc(N(C)C)cc2C1
InChIInChI=1S/C14H21N3O/c1-10(14(15)18)17-7-6-11-4-5-13(16(2)3)8-12(11)9-17/h4-5,8,10H,6-7,9H2,1-3H3,(H2,15,18)
InChIKeyVSPLZRCDUCTQNI-UHFFFAOYSA-N
XLogP0.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582500
methyl 2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82582376
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 110456895
2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 82581731
3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
CID 110456958
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide
CID 119583168
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
(Z)-3-amino-2-hydrazinyl-3-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoic acid
CID 142618725
methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate
CID 82582488
2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid
CID 82582321

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
The IUPAC name of 2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide (CID 110456956) is 2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide.
What is the SMILES notation for 2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
The canonical SMILES for 2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide is CC(C(N)=O)N1CCc2ccc(N(C)C)cc2C1.
What is the InChIKey of 2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
The InChIKey is VSPLZRCDUCTQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10(14(15)18)17-7-6-11-4-5-13(16(2)3)8-12(11)9-17/h4-5,8,10H,6-7,9H2,1-3H3,(H2,15,18).
What are the key properties of 2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide has a molecular weight of 247.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide is sourced from PubChem (CID 110456956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).