2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol

C14H19N3O — CID 82570347

IUPAC2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1nccc2c(N)cc(C)cc12
InChIInChI=1S/C14H19N3O/c1-3-10(8-18)17-14-12-6-9(2)7-13(15)11(12)4-5-16-14/h4-7,10,18H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyAVEYAYPGOPCHCW-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.31
Rot. Bonds4

About 2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol

2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol (PubChem CID 82570347) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol
PubChem CID82570347
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1nccc2c(N)cc(C)cc12
InChIInChI=1S/C14H19N3O/c1-3-10(8-18)17-14-12-6-9(2)7-13(15)11(12)4-5-16-14/h4-7,10,18H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyAVEYAYPGOPCHCW-UHFFFAOYSA-N
XLogP2.31
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol?
The IUPAC name of 2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol (CID 82570347) is 2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol.
What is the SMILES notation for 2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol?
The canonical SMILES for 2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol is CCC(CO)Nc1nccc2c(N)cc(C)cc12.
What is the InChIKey of 2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol?
The InChIKey is AVEYAYPGOPCHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-3-10(8-18)17-14-12-6-9(2)7-13(15)11(12)4-5-16-14/h4-7,10,18H,3,8,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol?
2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol has a molecular weight of 245.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol is sourced from PubChem (CID 82570347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).