6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine

C16H21N3 — CID 106948121

IUPAC6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine
SMILESCCC(CC1CC1)Nc1ccc2cnccc2c1N
InChIInChI=1S/C16H21N3/c1-2-13(9-11-3-4-11)19-15-6-5-12-10-18-8-7-14(12)16(15)17/h5-8,10-11,13,19H,2-4,9,17H2,1H3
InChIKeyRJSPRPUVDCWCNZ-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.81
Rot. Bonds5

About 6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine

6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine (PubChem CID 106948121) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine
PubChem CID106948121
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine
SMILESCCC(CC1CC1)Nc1ccc2cnccc2c1N
InChIInChI=1S/C16H21N3/c1-2-13(9-11-3-4-11)19-15-6-5-12-10-18-8-7-14(12)16(15)17/h5-8,10-11,13,19H,2-4,9,17H2,1H3
InChIKeyRJSPRPUVDCWCNZ-UHFFFAOYSA-N
XLogP3.81
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.81
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

6-N-[1-(dimethylamino)-4-methylpentan-2-yl]isoquinoline-5,6-diamine
CID 106947835
6-N-(2-cyclopropylpropyl)isoquinoline-5,6-diamine
CID 106948405
ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate
CID 106947814
6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine
CID 106947839
6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine
CID 106948100
3-bromo-8-N-(1-cyclopropylbutan-2-yl)quinoline-5,8-diamine
CID 106949397
6-N-(1-morpholin-4-ylpropan-2-yl)isoquinoline-5,6-diamine
CID 106947816
6-N-(1-ethylpiperidin-3-yl)isoquinoline-5,6-diamine
CID 106947805
6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
CID 106948521
6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine
CID 106947522
1-[(5-aminoisoquinolin-6-yl)amino]pentan-2-ol
CID 106948429
6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine
CID 106947989

Frequently Asked Questions

What is the IUPAC name of 6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine (CID 106948121) is 6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine is CCC(CC1CC1)Nc1ccc2cnccc2c1N.
What is the InChIKey of 6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine?
The InChIKey is RJSPRPUVDCWCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-2-13(9-11-3-4-11)19-15-6-5-12-10-18-8-7-14(12)16(15)17/h5-8,10-11,13,19H,2-4,9,17H2,1H3.
What are the key properties of 6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine?
6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine has a molecular weight of 255.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106948121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).