1-N-(3-methoxypropyl)isoquinoline-1,8-diamine

C13H17N3O — CID 82569893

IUPAC1-N-(3-methoxypropyl)isoquinoline-1,8-diamine
SMILESCOCCCNc1nccc2cccc(N)c12
InChIInChI=1S/C13H17N3O/c1-17-9-3-7-15-13-12-10(6-8-16-13)4-2-5-11(12)14/h2,4-6,8H,3,7,9,14H2,1H3,(H,15,16)
InChIKeyCDWGEOOSCWYEKT-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.27
Rot. Bonds5

About 1-N-(3-methoxypropyl)isoquinoline-1,8-diamine

1-N-(3-methoxypropyl)isoquinoline-1,8-diamine (PubChem CID 82569893) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-N-(3-methoxypropyl)isoquinoline-1,8-diamine.

Molecular Properties

Compound Name1-N-(3-methoxypropyl)isoquinoline-1,8-diamine
PubChem CID82569893
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-N-(3-methoxypropyl)isoquinoline-1,8-diamine
SMILESCOCCCNc1nccc2cccc(N)c12
InChIInChI=1S/C13H17N3O/c1-17-9-3-7-15-13-12-10(6-8-16-13)4-2-5-11(12)14/h2,4-6,8H,3,7,9,14H2,1H3,(H,15,16)
InChIKeyCDWGEOOSCWYEKT-UHFFFAOYSA-N
XLogP2.27
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methoxypropyl)isoquinoline-1,8-diamine?
The IUPAC name of 1-N-(3-methoxypropyl)isoquinoline-1,8-diamine (CID 82569893) is 1-N-(3-methoxypropyl)isoquinoline-1,8-diamine.
What is the SMILES notation for 1-N-(3-methoxypropyl)isoquinoline-1,8-diamine?
The canonical SMILES for 1-N-(3-methoxypropyl)isoquinoline-1,8-diamine is COCCCNc1nccc2cccc(N)c12.
What is the InChIKey of 1-N-(3-methoxypropyl)isoquinoline-1,8-diamine?
The InChIKey is CDWGEOOSCWYEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-9-3-7-15-13-12-10(6-8-16-13)4-2-5-11(12)14/h2,4-6,8H,3,7,9,14H2,1H3,(H,15,16).
What are the key properties of 1-N-(3-methoxypropyl)isoquinoline-1,8-diamine?
1-N-(3-methoxypropyl)isoquinoline-1,8-diamine has a molecular weight of 231.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methoxypropyl)isoquinoline-1,8-diamine is sourced from PubChem (CID 82569893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).