2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide

C16H25N3O — CID 61013701

IUPAC2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)N1CCc2c(N)cccc2C1
InChIInChI=1S/C16H25N3O/c1-4-18(5-2)16(20)12(3)19-10-9-14-13(11-19)7-6-8-15(14)17/h6-8,12H,4-5,9-11,17H2,1-3H3
InChIKeyAVLDMXZYNIAYDO-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.88
Rot. Bonds4

About 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide

2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide (PubChem CID 61013701) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide
PubChem CID61013701
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)N1CCc2c(N)cccc2C1
InChIInChI=1S/C16H25N3O/c1-4-18(5-2)16(20)12(3)19-10-9-14-13(11-19)7-6-8-15(14)17/h6-8,12H,4-5,9-11,17H2,1-3H3
InChIKeyAVLDMXZYNIAYDO-UHFFFAOYSA-N
XLogP1.88
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylpropanamide
CID 61015189
2-(3-methylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018845
2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol
CID 61019002
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 110456895
2-(1-phenylbutyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019106
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide
CID 119583168
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 114524003
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 114524084
2-[1-(5-methylfuran-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 54903843
2-[1-(2-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 114832254
2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 54903806
4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol
CID 107720739

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide?
The IUPAC name of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide (CID 61013701) is 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide.
What is the SMILES notation for 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide?
The canonical SMILES for 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide is CCN(CC)C(=O)C(C)N1CCc2c(N)cccc2C1.
What is the InChIKey of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide?
The InChIKey is AVLDMXZYNIAYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-18(5-2)16(20)12(3)19-10-9-14-13(11-19)7-6-8-15(14)17/h6-8,12H,4-5,9-11,17H2,1-3H3.
What are the key properties of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide?
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide has a molecular weight of 275.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide is sourced from PubChem (CID 61013701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).