8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine

C15H17N5 — CID 103139262

IUPAC8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine
SMILESNc1ccc(NCCCc2ncc[nH]2)c2cnccc12
InChIInChI=1S/C15H17N5/c16-13-3-4-14(12-10-17-7-5-11(12)13)18-6-1-2-15-19-8-9-20-15/h3-5,7-10,18H,1-2,6,16H2,(H,19,20)
InChIKeyCOJMOJBRLLILNR-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.58
Rot. Bonds5

About 8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine

8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine (PubChem CID 103139262) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine
PubChem CID103139262
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine
SMILESNc1ccc(NCCCc2ncc[nH]2)c2cnccc12
InChIInChI=1S/C15H17N5/c16-13-3-4-14(12-10-17-7-5-11(12)13)18-6-1-2-15-19-8-9-20-15/h3-5,7-10,18H,1-2,6,16H2,(H,19,20)
InChIKeyCOJMOJBRLLILNR-UHFFFAOYSA-N
XLogP2.58
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine
CID 103138436
8-N-(3-phenylpropyl)isoquinoline-5,8-diamine
CID 103137417
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
8-N-(3-cyclopropylpropyl)isoquinoline-5,8-diamine
CID 103139301
5-N-butylisoquinoline-5,8-diamine
CID 43448702
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
2-N-[3-(1H-imidazol-2-yl)propyl]-1,3-thiazole-2,5-diamine
CID 102769078
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347
4-N-(1H-imidazol-2-ylmethyl)pyridine-3,4-diamine
CID 64548272
8-N-(2-piperidin-1-ylethyl)isoquinoline-5,8-diamine
CID 103137737
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile
CID 102624716

Frequently Asked Questions

What is the IUPAC name of 8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine?
The IUPAC name of 8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine (CID 103139262) is 8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine is Nc1ccc(NCCCc2ncc[nH]2)c2cnccc12.
What is the InChIKey of 8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine?
The InChIKey is COJMOJBRLLILNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c16-13-3-4-14(12-10-17-7-5-11(12)13)18-6-1-2-15-19-8-9-20-15/h3-5,7-10,18H,1-2,6,16H2,(H,19,20).
What are the key properties of 8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine?
8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine has a molecular weight of 267.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 103139262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).