1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine

C17H24N4 — CID 15437539

IUPAC1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine
SMILESC=CCc1c(N)nc(NCCCN(C)C)c2ccccc12
InChIInChI=1S/C17H24N4/c1-4-8-14-13-9-5-6-10-15(13)17(20-16(14)18)19-11-7-12-21(2)3/h4-6,9-10H,1,7-8,11-12H2,2-3H3,(H3,18,19,20)
InChIKeyURTURWMGKUMZKS-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.91
Rot. Bonds7

About 1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine

1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine (PubChem CID 15437539) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine
PubChem CID15437539
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine
SMILESC=CCc1c(N)nc(NCCCN(C)C)c2ccccc12
InChIInChI=1S/C17H24N4/c1-4-8-14-13-9-5-6-10-15(13)17(20-16(14)18)19-11-7-12-21(2)3/h4-6,9-10H,1,7-8,11-12H2,2-3H3,(H3,18,19,20)
InChIKeyURTURWMGKUMZKS-UHFFFAOYSA-N
XLogP2.91
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine?
The IUPAC name of 1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine (CID 15437539) is 1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine.
What is the SMILES notation for 1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine?
The canonical SMILES for 1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine is C=CCc1c(N)nc(NCCCN(C)C)c2ccccc12.
What is the InChIKey of 1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine?
The InChIKey is URTURWMGKUMZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4/c1-4-8-14-13-9-5-6-10-15(13)17(20-16(14)18)19-11-7-12-21(2)3/h4-6,9-10H,1,7-8,11-12H2,2-3H3,(H3,18,19,20).
What are the key properties of 1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine?
1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine has a molecular weight of 284.41 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(dimethylamino)propyl]-4-prop-2-enylisoquinoline-1,3-diamine is sourced from PubChem (CID 15437539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).