2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol

C15H21N3O — CID 102713445

IUPAC2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol
SMILESCCC(C)(CO)Nc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C15H21N3O/c1-4-15(3,9-19)18-14-6-5-13(16)12-8-17-10(2)7-11(12)14/h5-8,18-19H,4,9,16H2,1-3H3
InChIKeyMRQMSVPIFAAQAV-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.70
Rot. Bonds4

About 2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol

2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol (PubChem CID 102713445) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol
PubChem CID102713445
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol
SMILESCCC(C)(CO)Nc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C15H21N3O/c1-4-15(3,9-19)18-14-6-5-13(16)12-8-17-10(2)7-11(12)14/h5-8,18-19H,4,9,16H2,1-3H3
InChIKeyMRQMSVPIFAAQAV-UHFFFAOYSA-N
XLogP2.70
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.70
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

5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
CID 107316515
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
CID 102713077
5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine
CID 102713003
5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
CID 102713014
3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 106393818
5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine
CID 102713482
3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
CID 106414574
3-methyl-5-N-(1H-pyrazol-4-ylmethyl)isoquinoline-5,8-diamine
CID 102713215
5-N-cyclopentyl-3-methylisoquinoline-5,8-diamine
CID 102712921
5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine
CID 102713181

Frequently Asked Questions

What is the IUPAC name of 2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol?
The IUPAC name of 2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol (CID 102713445) is 2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol.
What is the SMILES notation for 2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol?
The canonical SMILES for 2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol is CCC(C)(CO)Nc1ccc(N)c2cnc(C)cc12.
What is the InChIKey of 2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol?
The InChIKey is MRQMSVPIFAAQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-4-15(3,9-19)18-14-6-5-13(16)12-8-17-10(2)7-11(12)14/h5-8,18-19H,4,9,16H2,1-3H3.
What are the key properties of 2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol?
2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol has a molecular weight of 259.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol is sourced from PubChem (CID 102713445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).