1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol

C15H21N3O — CID 107151139

IUPAC1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNc1ccc2cnccc2c1N
InChIInChI=1S/C15H21N3O/c1-10(2)7-12(19)9-18-14-4-3-11-8-17-6-5-13(11)15(14)16/h3-6,8,10,12,18-19H,7,9,16H2,1-2H3
InChIKeyTVQVUGBRNZSHEL-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.64
Rot. Bonds5

About 1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol

1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol (PubChem CID 107151139) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol
PubChem CID107151139
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNc1ccc2cnccc2c1N
InChIInChI=1S/C15H21N3O/c1-10(2)7-12(19)9-18-14-4-3-11-8-17-6-5-13(11)15(14)16/h3-6,8,10,12,18-19H,7,9,16H2,1-2H3
InChIKeyTVQVUGBRNZSHEL-UHFFFAOYSA-N
XLogP2.64
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.64
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

1-[(5-aminoisoquinolin-6-yl)amino]pentan-2-ol
CID 106948429
6-N-(2-cyclopropylpropyl)isoquinoline-5,6-diamine
CID 106948405
6-N-[1-(dimethylamino)-4-methylpentan-2-yl]isoquinoline-5,6-diamine
CID 106947835
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-dimethylacetamide
CID 106947627
3-[(5-aminoisoquinolin-6-yl)amino]-2,2-dimethylpropanamide
CID 106275203
6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
CID 106948521
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-diethylacetamide
CID 106948362
ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate
CID 106947814
5-[(5-aminoisoquinolin-6-yl)amino]-4,4-dimethylpentan-1-ol
CID 106141358
4-methyl-1-(pyridin-4-ylamino)pentan-2-ol
CID 107153295
6-N-[4-(dimethylamino)butyl]isoquinoline-5,6-diamine
CID 106947959
1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol
CID 103139218

Frequently Asked Questions

What is the IUPAC name of 1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol?
The IUPAC name of 1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol (CID 107151139) is 1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol.
What is the SMILES notation for 1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol?
The canonical SMILES for 1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol is CC(C)CC(O)CNc1ccc2cnccc2c1N.
What is the InChIKey of 1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol?
The InChIKey is TVQVUGBRNZSHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10(2)7-12(19)9-18-14-4-3-11-8-17-6-5-13(11)15(14)16/h3-6,8,10,12,18-19H,7,9,16H2,1-2H3.
What are the key properties of 1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol?
1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol has a molecular weight of 259.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol is sourced from PubChem (CID 107151139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).