8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine

C18H19N3 — CID 103138213

IUPAC8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine
SMILESCC(Cc1ccccc1)Nc1ccc(N)c2ccncc12
InChIInChI=1S/C18H19N3/c1-13(11-14-5-3-2-4-6-14)21-18-8-7-17(19)15-9-10-20-12-16(15)18/h2-10,12-13,21H,11,19H2,1H3
InChIKeyJMHQCLKONKVUPS-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.86
Rot. Bonds4

About 8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine

8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine (PubChem CID 103138213) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine
PubChem CID103138213
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine
SMILESCC(Cc1ccccc1)Nc1ccc(N)c2ccncc12
InChIInChI=1S/C18H19N3/c1-13(11-14-5-3-2-4-6-14)21-18-8-7-17(19)15-9-10-20-12-16(15)18/h2-10,12-13,21H,11,19H2,1H3
InChIKeyJMHQCLKONKVUPS-UHFFFAOYSA-N
XLogP3.86
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.86
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 8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine (CID 103138213) is 8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine is CC(Cc1ccccc1)Nc1ccc(N)c2ccncc12.
What is the InChIKey of 8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine?
The InChIKey is JMHQCLKONKVUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-13(11-14-5-3-2-4-6-14)21-18-8-7-17(19)15-9-10-20-12-16(15)18/h2-10,12-13,21H,11,19H2,1H3.
What are the key properties of 8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine?
8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine has a molecular weight of 277.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103138213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).