8-amino-N-tert-butylisoquinoline-1-carboxamide

C14H17N3O — CID 82571794

IUPAC8-amino-N-tert-butylisoquinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)c1nccc2cccc(N)c12
InChIInChI=1S/C14H17N3O/c1-14(2,3)17-13(18)12-11-9(7-8-16-12)5-4-6-10(11)15/h4-8H,15H2,1-3H3,(H,17,18)
InChIKeyBSPJOPOEAZAXQM-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.35
Rot. Bonds1

About 8-amino-N-tert-butylisoquinoline-1-carboxamide

8-amino-N-tert-butylisoquinoline-1-carboxamide (PubChem CID 82571794) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 8-amino-N-tert-butylisoquinoline-1-carboxamide.

Molecular Properties

Compound Name8-amino-N-tert-butylisoquinoline-1-carboxamide
PubChem CID82571794
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name8-amino-N-tert-butylisoquinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)c1nccc2cccc(N)c12
InChIInChI=1S/C14H17N3O/c1-14(2,3)17-13(18)12-11-9(7-8-16-12)5-4-6-10(11)15/h4-8H,15H2,1-3H3,(H,17,18)
InChIKeyBSPJOPOEAZAXQM-UHFFFAOYSA-N
XLogP2.35
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-amino-N-methylisoquinoline-1-carboxamide
CID 82571782
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
8-amino-N-(2-hydroxyethyl)isoquinoline-1-carboxamide
CID 82571789
1-N-tert-butylisoquinoline-1,8-diamine
CID 82569878
5-amino-N-(1-hydroxy-2-methylpropan-2-yl)isoquinoline-1-carboxamide
CID 82571766
N-tert-butyl-3-hydroxypyridine-2-carboxamide
CID 3020808
N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide
CID 96523163
1-N-ethylisoquinoline-1,8-diamine
CID 82569868
1-N-(3-methoxypropyl)isoquinoline-1,8-diamine
CID 82569893
N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide
CID 113275584
2-amino-N-tert-butylpyridine-3-carboxamide
CID 59768561
3-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)pyridine-2-carboxamide
CID 106096469

Frequently Asked Questions

What is the IUPAC name of 8-amino-N-tert-butylisoquinoline-1-carboxamide?
The IUPAC name of 8-amino-N-tert-butylisoquinoline-1-carboxamide (CID 82571794) is 8-amino-N-tert-butylisoquinoline-1-carboxamide.
What is the SMILES notation for 8-amino-N-tert-butylisoquinoline-1-carboxamide?
The canonical SMILES for 8-amino-N-tert-butylisoquinoline-1-carboxamide is CC(C)(C)NC(=O)c1nccc2cccc(N)c12.
What is the InChIKey of 8-amino-N-tert-butylisoquinoline-1-carboxamide?
The InChIKey is BSPJOPOEAZAXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-14(2,3)17-13(18)12-11-9(7-8-16-12)5-4-6-10(11)15/h4-8H,15H2,1-3H3,(H,17,18).
What are the key properties of 8-amino-N-tert-butylisoquinoline-1-carboxamide?
8-amino-N-tert-butylisoquinoline-1-carboxamide has a molecular weight of 243.31 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-tert-butylisoquinoline-1-carboxamide is sourced from PubChem (CID 82571794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).