2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide

C14H18N4O — CID 106947872

IUPAC2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(N)=O)c1ccc2cnccc2c1N
InChIInChI=1S/C14H18N4O/c1-9(2)18(8-13(15)19)12-4-3-10-7-17-6-5-11(10)14(12)16/h3-7,9H,8,16H2,1-2H3,(H2,15,19)
InChIKeyIFXHQUVGICZSAA-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.52
Rot. Bonds4

About 2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide

2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide (PubChem CID 106947872) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide.

Molecular Properties

Compound Name2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide
PubChem CID106947872
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(N)=O)c1ccc2cnccc2c1N
InChIInChI=1S/C14H18N4O/c1-9(2)18(8-13(15)19)12-4-3-10-7-17-6-5-11(10)14(12)16/h3-7,9H,8,16H2,1-2H3,(H2,15,19)
InChIKeyIFXHQUVGICZSAA-UHFFFAOYSA-N
XLogP1.52
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-aminoisoquinolin-6-yl)-(2-amino-2-oxoethyl)amino]acetamide
CID 106948039
4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid
CID 81244428
6-N-ethyl-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947622
6-N-[2-(dimethylamino)ethyl]-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947905
6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine
CID 106948452
6-N-cycloheptyl-6-N-methylisoquinoline-5,6-diamine
CID 106947696
3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile
CID 106947873
3-[(5-aminoisoquinolin-6-yl)amino]-2,2-dimethylpropanamide
CID 106275203
6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine
CID 106948345
6-N-butyl-6-N-ethylisoquinoline-5,6-diamine
CID 106947469
6-ethylsulfonylisoquinolin-5-amine
CID 106948752
ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate
CID 106947814

Frequently Asked Questions

What is the IUPAC name of 2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide?
The IUPAC name of 2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide (CID 106947872) is 2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide.
What is the SMILES notation for 2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide?
The canonical SMILES for 2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide is CC(C)N(CC(N)=O)c1ccc2cnccc2c1N.
What is the InChIKey of 2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide?
The InChIKey is IFXHQUVGICZSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-9(2)18(8-13(15)19)12-4-3-10-7-17-6-5-11(10)14(12)16/h3-7,9H,8,16H2,1-2H3,(H2,15,19).
What are the key properties of 2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide?
2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide has a molecular weight of 258.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide is sourced from PubChem (CID 106947872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).