3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide

C15H19BrN4O — CID 106537048

IUPAC3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCC(C)N(CC/C(N)=N/O)c1nccc2c(Br)cccc12
InChIInChI=1S/C15H19BrN4O/c1-10(2)20(9-7-14(17)19-21)15-12-4-3-5-13(16)11(12)6-8-18-15/h3-6,8,10,21H,7,9H2,1-2H3,(H2,17,19)
InChIKeyOTUPVTWQQUWSDQ-UHFFFAOYSA-N
MW351.25 g/mol
LogP3.35
Rot. Bonds5

About 3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide

3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide (PubChem CID 106537048) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is 3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide
PubChem CID106537048
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC Name3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCC(C)N(CC/C(N)=N/O)c1nccc2c(Br)cccc12
InChIInChI=1S/C15H19BrN4O/c1-10(2)20(9-7-14(17)19-21)15-12-4-3-5-13(16)11(12)6-8-18-15/h3-6,8,10,21H,7,9H2,1-2H3,(H2,17,19)
InChIKeyOTUPVTWQQUWSDQ-UHFFFAOYSA-N
XLogP3.35
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide
CID 106537032
N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine
CID 106542301
5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine
CID 106542837
3-[(3-bromo-2-pyridinyl)-ethylamino]-N'-hydroxypropanimidamide
CID 76910453
N'-hydroxy-3-[(4-methylpyrimidin-2-yl)-propan-2-ylamino]propanimidamide
CID 55152105
N'-hydroxy-3-[propan-2-yl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propanimidamide
CID 77024887
3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide
CID 106537064
N'-hydroxy-3-[(1-methylimidazol-2-yl)-propan-2-ylamino]propanimidamide
CID 76936484
2-[(5-bromoisoquinolin-1-yl)-butylamino]ethanol
CID 106541425
3-[(7-chloroquinolin-4-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911583
N'-hydroxy-3-[(2-methylquinolin-4-yl)-propan-2-ylamino]propanimidamide
CID 76911452
methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate
CID 106541921

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide (CID 106537048) is 3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide is CC(C)N(CC/C(N)=N/O)c1nccc2c(Br)cccc12.
What is the InChIKey of 3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide?
The InChIKey is OTUPVTWQQUWSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c1-10(2)20(9-7-14(17)19-21)15-12-4-3-5-13(16)11(12)6-8-18-15/h3-6,8,10,21H,7,9H2,1-2H3,(H2,17,19).
What are the key properties of 3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide?
3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide has a molecular weight of 351.25 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 106537048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).