8-N-(3-phenylpropyl)isoquinoline-5,8-diamine

C18H19N3 — CID 103137417

IUPAC8-N-(3-phenylpropyl)isoquinoline-5,8-diamine
SMILESNc1ccc(NCCCc2ccccc2)c2cnccc12
InChIInChI=1S/C18H19N3/c19-17-8-9-18(16-13-20-12-10-15(16)17)21-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13,21H,4,7,11,19H2
InChIKeyRLYLLOSKRUBVEC-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.86
Rot. Bonds5

About 8-N-(3-phenylpropyl)isoquinoline-5,8-diamine

8-N-(3-phenylpropyl)isoquinoline-5,8-diamine (PubChem CID 103137417) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 8-N-(3-phenylpropyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(3-phenylpropyl)isoquinoline-5,8-diamine
PubChem CID103137417
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name8-N-(3-phenylpropyl)isoquinoline-5,8-diamine
SMILESNc1ccc(NCCCc2ccccc2)c2cnccc12
InChIInChI=1S/C18H19N3/c19-17-8-9-18(16-13-20-12-10-15(16)17)21-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13,21H,4,7,11,19H2
InChIKeyRLYLLOSKRUBVEC-UHFFFAOYSA-N
XLogP3.86
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine
CID 103139262
8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine
CID 103138436
8-N-(3-cyclopropylpropyl)isoquinoline-5,8-diamine
CID 103139301
8-N-(3-phenylpropyl)quinoline-5,8-diamine
CID 60904771
5-N-butylisoquinoline-5,8-diamine
CID 43448702
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347
3-chloro-N-(3-phenylpropyl)pyridin-4-amine
CID 79770520
3-bromo-N-(3-phenylpropyl)pyridin-4-amine
CID 104776830
8-N-(1-phenylpropan-2-yl)isoquinoline-5,8-diamine
CID 103138213
8-N-(2-piperidin-1-ylethyl)isoquinoline-5,8-diamine
CID 103137737

Frequently Asked Questions

What is the IUPAC name of 8-N-(3-phenylpropyl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-(3-phenylpropyl)isoquinoline-5,8-diamine (CID 103137417) is 8-N-(3-phenylpropyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(3-phenylpropyl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(3-phenylpropyl)isoquinoline-5,8-diamine is Nc1ccc(NCCCc2ccccc2)c2cnccc12.
What is the InChIKey of 8-N-(3-phenylpropyl)isoquinoline-5,8-diamine?
The InChIKey is RLYLLOSKRUBVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c19-17-8-9-18(16-13-20-12-10-15(16)17)21-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13,21H,4,7,11,19H2.
What are the key properties of 8-N-(3-phenylpropyl)isoquinoline-5,8-diamine?
8-N-(3-phenylpropyl)isoquinoline-5,8-diamine has a molecular weight of 277.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-phenylpropyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103137417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).