6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine

C15H22N4 — CID 106947839

IUPAC6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine
SMILESCC(CCN(C)C)Nc1ccc2cnccc2c1N
InChIInChI=1S/C15H22N4/c1-11(7-9-19(2)3)18-14-5-4-12-10-17-8-6-13(12)15(14)16/h4-6,8,10-11,18H,7,9,16H2,1-3H3
InChIKeyXPJJSAYAVDYCPL-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.57
Rot. Bonds5

About 6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine

6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine (PubChem CID 106947839) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine
PubChem CID106947839
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine
SMILESCC(CCN(C)C)Nc1ccc2cnccc2c1N
InChIInChI=1S/C15H22N4/c1-11(7-9-19(2)3)18-14-5-4-12-10-17-8-6-13(12)15(14)16/h4-6,8,10-11,18H,7,9,16H2,1-3H3
InChIKeyXPJJSAYAVDYCPL-UHFFFAOYSA-N
XLogP2.57
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.57
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

6-N-[1-(dimethylamino)-4-methylpentan-2-yl]isoquinoline-5,6-diamine
CID 106947835
6-N-[4-(dimethylamino)butyl]isoquinoline-5,6-diamine
CID 106947959
6-N-(1-morpholin-4-ylpropan-2-yl)isoquinoline-5,6-diamine
CID 106947816
6-N-[2-(dimethylamino)ethyl]-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947905
6-N-[1-(1H-imidazol-2-yl)ethyl]isoquinoline-5,6-diamine
CID 106948437
ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate
CID 106947814
6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine
CID 106948452
6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine
CID 106948121
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-dimethylacetamide
CID 106947627
1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol
CID 107151139
6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine
CID 106947830
3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine
CID 104834299

Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine?
The IUPAC name of 6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine (CID 106947839) is 6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine is CC(CCN(C)C)Nc1ccc2cnccc2c1N.
What is the InChIKey of 6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine?
The InChIKey is XPJJSAYAVDYCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-11(7-9-19(2)3)18-14-5-4-12-10-17-8-6-13(12)15(14)16/h4-6,8,10-11,18H,7,9,16H2,1-3H3.
What are the key properties of 6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine?
6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine has a molecular weight of 258.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine is sourced from PubChem (CID 106947839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).