1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine

C20H21N3 — CID 167821481

IUPAC1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine
SMILESNc1ccc2c(NC3CCCc4ccccc4C3)nccc2c1
InChIInChI=1S/C20H21N3/c21-17-8-9-19-16(12-17)10-11-22-20(19)23-18-7-3-6-14-4-1-2-5-15(14)13-18/h1-2,4-5,8-12,18H,3,6-7,13,21H2,(H,22,23)
InChIKeyDNTVYKPFEYLLDF-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.18
Rot. Bonds2

About 1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine

1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine (PubChem CID 167821481) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine.

Molecular Properties

Compound Name1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine
PubChem CID167821481
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine
SMILESNc1ccc2c(NC3CCCc4ccccc4C3)nccc2c1
InChIInChI=1S/C20H21N3/c21-17-8-9-19-16(12-17)10-11-22-20(19)23-18-7-3-6-14-4-1-2-5-15(14)13-18/h1-2,4-5,8-12,18H,3,6-7,13,21H2,(H,22,23)
InChIKeyDNTVYKPFEYLLDF-UHFFFAOYSA-N
XLogP4.18
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.18
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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine?
The IUPAC name of 1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine (CID 167821481) is 1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine.
What is the SMILES notation for 1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine?
The canonical SMILES for 1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine is Nc1ccc2c(NC3CCCc4ccccc4C3)nccc2c1.
What is the InChIKey of 1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine?
The InChIKey is DNTVYKPFEYLLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c21-17-8-9-19-16(12-17)10-11-22-20(19)23-18-7-3-6-14-4-1-2-5-15(14)13-18/h1-2,4-5,8-12,18H,3,6-7,13,21H2,(H,22,23).
What are the key properties of 1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine?
1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine has a molecular weight of 303.41 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)isoquinoline-1,6-diamine is sourced from PubChem (CID 167821481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).