2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide

C16H22N4O — CID 103139066

IUPAC2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide
SMILESCC(Nc1ccc(N)c2ccncc12)C(=O)NC(C)(C)C
InChIInChI=1S/C16H22N4O/c1-10(15(21)20-16(2,3)4)19-14-6-5-13(17)11-7-8-18-9-12(11)14/h5-10,19H,17H2,1-4H3,(H,20,21)
InChIKeyOABBENJAPQCUHF-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.53
Rot. Bonds3

About 2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide

2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide (PubChem CID 103139066) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide
PubChem CID103139066
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide
SMILESCC(Nc1ccc(N)c2ccncc12)C(=O)NC(C)(C)C
InChIInChI=1S/C16H22N4O/c1-10(15(21)20-16(2,3)4)19-14-6-5-13(17)11-7-8-18-9-12(11)14/h5-10,19H,17H2,1-4H3,(H,20,21)
InChIKeyOABBENJAPQCUHF-UHFFFAOYSA-N
XLogP2.53
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine
CID 104827477
1-[(5-aminoisoquinolin-8-yl)amino]-4,4-dimethylpentan-2-ol
CID 107150993
1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol
CID 103139218
8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine
CID 103139222
2-[(5-amino-1H-indazol-6-yl)amino]-N-tert-butylpropanamide
CID 107490904
(2R)-N-tert-butyl-2-(pyrazin-2-ylamino)propanamide
CID 129379444
8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine
CID 103138213
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3-(methylamino)pyridine-4-carboxamide
CID 105071098
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316
N-tert-butyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]propanamide
CID 81410714
8-N-(dicyclopropylmethyl)isoquinoline-5,8-diamine
CID 103137655
2-[(3-amino-4-pyridinyl)-methylamino]-N-tert-butylpropanamide
CID 61360002

Frequently Asked Questions

What is the IUPAC name of 2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide (CID 103139066) is 2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide is CC(Nc1ccc(N)c2ccncc12)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide?
The InChIKey is OABBENJAPQCUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-10(15(21)20-16(2,3)4)19-14-6-5-13(17)11-7-8-18-9-12(11)14/h5-10,19H,17H2,1-4H3,(H,20,21).
What are the key properties of 2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide?
2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide has a molecular weight of 286.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide is sourced from PubChem (CID 103139066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).