N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide

C13H16N4O — CID 82570085

IUPACN-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide
SMILESNc1ccc2ccnc(NCCCNC=O)c2c1
InChIInChI=1S/C13H16N4O/c14-11-3-2-10-4-7-17-13(12(10)8-11)16-6-1-5-15-9-18/h2-4,7-9H,1,5-6,14H2,(H,15,18)(H,16,17)
InChIKeyBTHBFGAUYLVXOB-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.37
Rot. Bonds6

About N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide

N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide (PubChem CID 82570085) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide
PubChem CID82570085
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC NameN-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide
SMILESNc1ccc2ccnc(NCCCNC=O)c2c1
InChIInChI=1S/C13H16N4O/c14-11-3-2-10-4-7-17-13(12(10)8-11)16-6-1-5-15-9-18/h2-4,7-9H,1,5-6,14H2,(H,15,18)(H,16,17)
InChIKeyBTHBFGAUYLVXOB-UHFFFAOYSA-N
XLogP1.37
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide?
The IUPAC name of N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide (CID 82570085) is N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide.
What is the SMILES notation for N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide?
The canonical SMILES for N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide is Nc1ccc2ccnc(NCCCNC=O)c2c1.
What is the InChIKey of N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide?
The InChIKey is BTHBFGAUYLVXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-11-3-2-10-4-7-17-13(12(10)8-11)16-6-1-5-15-9-18/h2-4,7-9H,1,5-6,14H2,(H,15,18)(H,16,17).
What are the key properties of N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide?
N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide has a molecular weight of 244.30 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-aminoisoquinolin-1-yl)amino]propyl]formamide is sourced from PubChem (CID 82570085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).