1-N-prop-2-enylisoquinoline-1,5-diamine

C12H13N3 — CID 82570222

IUPAC1-N-prop-2-enylisoquinoline-1,5-diamine
SMILESC=CCNc1nccc2c(N)cccc12
InChIInChI=1S/C12H13N3/c1-2-7-14-12-10-4-3-5-11(13)9(10)6-8-15-12/h2-6,8H,1,7,13H2,(H,14,15)
InChIKeyCGABPYNHRFEYCW-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.41
Rot. Bonds3

About 1-N-prop-2-enylisoquinoline-1,5-diamine

1-N-prop-2-enylisoquinoline-1,5-diamine (PubChem CID 82570222) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 1-N-prop-2-enylisoquinoline-1,5-diamine.

Molecular Properties

Compound Name1-N-prop-2-enylisoquinoline-1,5-diamine
PubChem CID82570222
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name1-N-prop-2-enylisoquinoline-1,5-diamine
SMILESC=CCNc1nccc2c(N)cccc12
InChIInChI=1S/C12H13N3/c1-2-7-14-12-10-4-3-5-11(13)9(10)6-8-15-12/h2-6,8H,1,7,13H2,(H,14,15)
InChIKeyCGABPYNHRFEYCW-UHFFFAOYSA-N
XLogP2.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-prop-2-enylisoquinoline-1,5-diamine?
The IUPAC name of 1-N-prop-2-enylisoquinoline-1,5-diamine (CID 82570222) is 1-N-prop-2-enylisoquinoline-1,5-diamine.
What is the SMILES notation for 1-N-prop-2-enylisoquinoline-1,5-diamine?
The canonical SMILES for 1-N-prop-2-enylisoquinoline-1,5-diamine is C=CCNc1nccc2c(N)cccc12.
What is the InChIKey of 1-N-prop-2-enylisoquinoline-1,5-diamine?
The InChIKey is CGABPYNHRFEYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-2-7-14-12-10-4-3-5-11(13)9(10)6-8-15-12/h2-6,8H,1,7,13H2,(H,14,15).
What are the key properties of 1-N-prop-2-enylisoquinoline-1,5-diamine?
1-N-prop-2-enylisoquinoline-1,5-diamine has a molecular weight of 199.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-prop-2-enylisoquinoline-1,5-diamine is sourced from PubChem (CID 82570222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).