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

C15H21N3O — CID 107316515

IUPAC5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
SMILESCc1cc2c(NCCCCCO)ccc(N)c2cn1
InChIInChI=1S/C15H21N3O/c1-11-9-12-13(10-18-11)14(16)5-6-15(12)17-7-3-2-4-8-19/h5-6,9-10,17,19H,2-4,7-8,16H2,1H3
InChIKeyBBQAQEGEURJXKR-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.70
Rot. Bonds6

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

5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol (PubChem CID 107316515) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol.

Molecular Properties

Compound Name5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
PubChem CID107316515
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
SMILESCc1cc2c(NCCCCCO)ccc(N)c2cn1
InChIInChI=1S/C15H21N3O/c1-11-9-12-13(10-18-11)14(16)5-6-15(12)17-7-3-2-4-8-19/h5-6,9-10,17,19H,2-4,7-8,16H2,1H3
InChIKeyBBQAQEGEURJXKR-UHFFFAOYSA-N
XLogP2.70
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 102713442
2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol
CID 102713445
3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 106393818
3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine
CID 102712947
5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
CID 102713014
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
3-methyl-5-N-(1H-pyrazol-4-ylmethyl)isoquinoline-5,8-diamine
CID 102713215
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

Frequently Asked Questions

What is the IUPAC name of 5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol?
The IUPAC name of 5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol (CID 107316515) is 5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol.
What is the SMILES notation for 5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol?
The canonical SMILES for 5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol is Cc1cc2c(NCCCCCO)ccc(N)c2cn1.
What is the InChIKey of 5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol?
The InChIKey is BBQAQEGEURJXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-9-12-13(10-18-11)14(16)5-6-15(12)17-7-3-2-4-8-19/h5-6,9-10,17,19H,2-4,7-8,16H2,1H3.
What are the key properties of 5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol?
5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol has a molecular weight of 259.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol is sourced from PubChem (CID 107316515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).