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

C14H21N3O — CID 112708220

IUPAC2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
SMILESNCC(=O)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C14H21N3O/c15-10-14(18)16-7-3-8-17-9-6-12-4-1-2-5-13(12)11-17/h1-2,4-5H,3,6-11,15H2,(H,16,18)
InChIKeyVVBCLSLPABRXBX-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.51
Rot. Bonds5

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

2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide (PubChem CID 112708220) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
PubChem CID112708220
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
SMILESNCC(=O)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C14H21N3O/c15-10-14(18)16-7-3-8-17-9-6-12-4-1-2-5-13(12)11-17/h1-2,4-5H,3,6-11,15H2,(H,16,18)
InChIKeyVVBCLSLPABRXBX-UHFFFAOYSA-N
XLogP0.51
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990517
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride
CID 119851308
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 39616511
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164177

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The IUPAC name of 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide (CID 112708220) is 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide.
What is the SMILES notation for 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The canonical SMILES for 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide is NCC(=O)NCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The InChIKey is VVBCLSLPABRXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c15-10-14(18)16-7-3-8-17-9-6-12-4-1-2-5-13(12)11-17/h1-2,4-5H,3,6-11,15H2,(H,16,18).
What are the key properties of 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide has a molecular weight of 247.34 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide is sourced from PubChem (CID 112708220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).