N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine

C16H23N3 — CID 82571189

IUPACN'-(7-butylisoquinolin-1-yl)propane-1,3-diamine
SMILESCCCCc1ccc2ccnc(NCCCN)c2c1
InChIInChI=1S/C16H23N3/c1-2-3-5-13-6-7-14-8-11-19-16(15(14)12-13)18-10-4-9-17/h6-8,11-12H,2-5,9-10,17H2,1H3,(H,18,19)
InChIKeyPJCNHFFWRZRUBP-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.34
Rot. Bonds7

About N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine

N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine (PubChem CID 82571189) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(7-butylisoquinolin-1-yl)propane-1,3-diamine
PubChem CID82571189
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC NameN'-(7-butylisoquinolin-1-yl)propane-1,3-diamine
SMILESCCCCc1ccc2ccnc(NCCCN)c2c1
InChIInChI=1S/C16H23N3/c1-2-3-5-13-6-7-14-8-11-19-16(15(14)12-13)18-10-4-9-17/h6-8,11-12H,2-5,9-10,17H2,1H3,(H,18,19)
InChIKeyPJCNHFFWRZRUBP-UHFFFAOYSA-N
XLogP3.34
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine?
The IUPAC name of N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine (CID 82571189) is N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine?
The canonical SMILES for N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine is CCCCc1ccc2ccnc(NCCCN)c2c1.
What is the InChIKey of N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine?
The InChIKey is PJCNHFFWRZRUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-2-3-5-13-6-7-14-8-11-19-16(15(14)12-13)18-10-4-9-17/h6-8,11-12H,2-5,9-10,17H2,1H3,(H,18,19).
What are the key properties of N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine?
N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine has a molecular weight of 257.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine is sourced from PubChem (CID 82571189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).