1-N-ethyl-3-methylisoquinoline-1,5-diamine

C12H15N3 — CID 82570736

IUPAC1-N-ethyl-3-methylisoquinoline-1,5-diamine
SMILESCCNc1nc(C)cc2c(N)cccc12
InChIInChI=1S/C12H15N3/c1-3-14-12-9-5-4-6-11(13)10(9)7-8(2)15-12/h4-7H,3,13H2,1-2H3,(H,14,15)
InChIKeyALSACKYDPVNDFM-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.56
Rot. Bonds2

About 1-N-ethyl-3-methylisoquinoline-1,5-diamine

1-N-ethyl-3-methylisoquinoline-1,5-diamine (PubChem CID 82570736) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-N-ethyl-3-methylisoquinoline-1,5-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-methylisoquinoline-1,5-diamine
PubChem CID82570736
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name1-N-ethyl-3-methylisoquinoline-1,5-diamine
SMILESCCNc1nc(C)cc2c(N)cccc12
InChIInChI=1S/C12H15N3/c1-3-14-12-9-5-4-6-11(13)10(9)7-8(2)15-12/h4-7H,3,13H2,1-2H3,(H,14,15)
InChIKeyALSACKYDPVNDFM-UHFFFAOYSA-N
XLogP2.56
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-methylisoquinoline-1,5-diamine?
The IUPAC name of 1-N-ethyl-3-methylisoquinoline-1,5-diamine (CID 82570736) is 1-N-ethyl-3-methylisoquinoline-1,5-diamine.
What is the SMILES notation for 1-N-ethyl-3-methylisoquinoline-1,5-diamine?
The canonical SMILES for 1-N-ethyl-3-methylisoquinoline-1,5-diamine is CCNc1nc(C)cc2c(N)cccc12.
What is the InChIKey of 1-N-ethyl-3-methylisoquinoline-1,5-diamine?
The InChIKey is ALSACKYDPVNDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-3-14-12-9-5-4-6-11(13)10(9)7-8(2)15-12/h4-7H,3,13H2,1-2H3,(H,14,15).
What are the key properties of 1-N-ethyl-3-methylisoquinoline-1,5-diamine?
1-N-ethyl-3-methylisoquinoline-1,5-diamine has a molecular weight of 201.27 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-methylisoquinoline-1,5-diamine is sourced from PubChem (CID 82570736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).