1-N-ethylisoquinoline-1,8-diamine

C11H13N3 — CID 82569868

IUPAC1-N-ethylisoquinoline-1,8-diamine
SMILESCCNc1nccc2cccc(N)c12
InChIInChI=1S/C11H13N3/c1-2-13-11-10-8(6-7-14-11)4-3-5-9(10)12/h3-7H,2,12H2,1H3,(H,13,14)
InChIKeyIKHZPOFSDMPYLH-UHFFFAOYSA-N
MW187.25 g/mol
LogP2.25
Rot. Bonds2

About 1-N-ethylisoquinoline-1,8-diamine

1-N-ethylisoquinoline-1,8-diamine (PubChem CID 82569868) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 1-N-ethylisoquinoline-1,8-diamine.

Molecular Properties

Compound Name1-N-ethylisoquinoline-1,8-diamine
PubChem CID82569868
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name1-N-ethylisoquinoline-1,8-diamine
SMILESCCNc1nccc2cccc(N)c12
InChIInChI=1S/C11H13N3/c1-2-13-11-10-8(6-7-14-11)4-3-5-9(10)12/h3-7H,2,12H2,1H3,(H,13,14)
InChIKeyIKHZPOFSDMPYLH-UHFFFAOYSA-N
XLogP2.25
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-tert-butylisoquinoline-1,8-diamine
CID 82569878
1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine
CID 82569920
1-N-(3-methoxypropyl)isoquinoline-1,8-diamine
CID 82569893
1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine
CID 82569926
1-N-(2-fluorophenyl)isoquinoline-1,8-diamine
CID 82569923
8-amino-N-tert-butylisoquinoline-1-carboxamide
CID 82571794
8-amino-N-methylisoquinoline-1-carboxamide
CID 82571782
ethane;naphthalene-1,8-diamine
CID 90905453
1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine
CID 82569860
1-N-ethyl-3-methylisoquinoline-1,5-diamine
CID 82570736
8-amino-N-(2-hydroxyethyl)isoquinoline-1-carboxamide
CID 82571789
N-ethyl-3-isoquinolin-8-ylpyrazin-2-amine
CID 103144319

Frequently Asked Questions

What is the IUPAC name of 1-N-ethylisoquinoline-1,8-diamine?
The IUPAC name of 1-N-ethylisoquinoline-1,8-diamine (CID 82569868) is 1-N-ethylisoquinoline-1,8-diamine.
What is the SMILES notation for 1-N-ethylisoquinoline-1,8-diamine?
The canonical SMILES for 1-N-ethylisoquinoline-1,8-diamine is CCNc1nccc2cccc(N)c12.
What is the InChIKey of 1-N-ethylisoquinoline-1,8-diamine?
The InChIKey is IKHZPOFSDMPYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-2-13-11-10-8(6-7-14-11)4-3-5-9(10)12/h3-7H,2,12H2,1H3,(H,13,14).
What are the key properties of 1-N-ethylisoquinoline-1,8-diamine?
1-N-ethylisoquinoline-1,8-diamine has a molecular weight of 187.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethylisoquinoline-1,8-diamine is sourced from PubChem (CID 82569868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).