3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide

C16H25N3O — CID 120502990

IUPAC3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C16H25N3O/c1-12(13(2)17)16(20)18-8-10-19-9-7-14-5-3-4-6-15(14)11-19/h3-6,12-13H,7-11,17H2,1-2H3,(H,18,20)
InChIKeySJWAWOGDXPGTKP-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.14
Rot. Bonds5

About 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide

3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide (PubChem CID 120502990) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
PubChem CID120502990
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C16H25N3O/c1-12(13(2)17)16(20)18-8-10-19-9-7-14-5-3-4-6-15(14)11-19/h3-6,12-13H,7-11,17H2,1-2H3,(H,18,20)
InChIKeySJWAWOGDXPGTKP-UHFFFAOYSA-N
XLogP1.14
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119850097
(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
CID 119850141
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111536531
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride
CID 119851308
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-phenylmethoxypropanamide
CID 47028899
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 86925821
2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 51113341
3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride
CID 120500823
(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 37496509
(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 93302066

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide (CID 120502990) is 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide is CC(N)C(C)C(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide?
The InChIKey is SJWAWOGDXPGTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12(13(2)17)16(20)18-8-10-19-9-7-14-5-3-4-6-15(14)11-19/h3-6,12-13H,7-11,17H2,1-2H3,(H,18,20).
What are the key properties of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide?
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide has a molecular weight of 275.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide is sourced from PubChem (CID 120502990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).