5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine

C18H19N3 — CID 43448667

IUPAC5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine
SMILESCCN(c1ccccc1C)c1ccc(N)c2cnccc12
InChIInChI=1S/C18H19N3/c1-3-21(17-7-5-4-6-13(17)2)18-9-8-16(19)15-12-20-11-10-14(15)18/h4-12H,3,19H2,1-2H3
InChIKeyBHJVAMWVJCZGBU-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.28
Rot. Bonds3

About 5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine

5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine (PubChem CID 43448667) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine
PubChem CID43448667
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine
SMILESCCN(c1ccccc1C)c1ccc(N)c2cnccc12
InChIInChI=1S/C18H19N3/c1-3-21(17-7-5-4-6-13(17)2)18-9-8-16(19)15-12-20-11-10-14(15)18/h4-12H,3,19H2,1-2H3
InChIKeyBHJVAMWVJCZGBU-UHFFFAOYSA-N
XLogP4.28
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
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 5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine (CID 43448667) is 5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine is CCN(c1ccccc1C)c1ccc(N)c2cnccc12.
What is the InChIKey of 5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine?
The InChIKey is BHJVAMWVJCZGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-3-21(17-7-5-4-6-13(17)2)18-9-8-16(19)15-12-20-11-10-14(15)18/h4-12H,3,19H2,1-2H3.
What are the key properties of 5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine?
5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine has a molecular weight of 277.37 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-ethyl-5-N-(2-methylphenyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 43448667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).