5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine

C15H21N3 — CID 104827477

IUPAC5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine
SMILESCC(Nc1ccc(N)c2cnccc12)C(C)(C)C
InChIInChI=1S/C15H21N3/c1-10(15(2,3)4)18-14-6-5-13(16)12-9-17-8-7-11(12)14/h5-10,18H,16H2,1-4H3
InChIKeyRNVHDMPKIMUUEA-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.66
Rot. Bonds2

About 5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine

5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine (PubChem CID 104827477) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine
PubChem CID104827477
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine
SMILESCC(Nc1ccc(N)c2cnccc12)C(C)(C)C
InChIInChI=1S/C15H21N3/c1-10(15(2,3)4)18-14-6-5-13(16)12-9-17-8-7-11(12)14/h5-10,18H,16H2,1-4H3
InChIKeyRNVHDMPKIMUUEA-UHFFFAOYSA-N
XLogP3.66
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.66
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

5-N-(2-methylpentan-3-yl)isoquinoline-5,8-diamine
CID 54954555
4-N-(3,3-dimethylbutan-2-yl)pyridine-3,4-diamine
CID 104827419
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
2-[(5-aminoisoquinolin-8-yl)amino]-N-tert-butylpropanamide
CID 103139066
5-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]isoquinoline-5,8-diamine
CID 79224287
4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol
CID 66089874
5-N-butylisoquinoline-5,8-diamine
CID 43448702
isoquinoline-5,8-diamine;hydrochloride
CID 75525603
3-[(8-aminoisoquinolin-5-yl)amino]-4-methoxybutan-1-ol
CID 106154113
8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine
CID 103138213
5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine
CID 114155060
1-[(8-aminoisoquinolin-5-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141945

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine (CID 104827477) is 5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine is CC(Nc1ccc(N)c2cnccc12)C(C)(C)C.
What is the InChIKey of 5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine?
The InChIKey is RNVHDMPKIMUUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-10(15(2,3)4)18-14-6-5-13(16)12-9-17-8-7-11(12)14/h5-10,18H,16H2,1-4H3.
What are the key properties of 5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine?
5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine has a molecular weight of 243.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine is sourced from PubChem (CID 104827477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).