1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine

C13H18N4 — CID 82570383

IUPAC1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine
SMILESCc1cc(N)c2ccnc(NCCCN)c2c1
InChIInChI=1S/C13H18N4/c1-9-7-11-10(12(15)8-9)3-6-17-13(11)16-5-2-4-14/h3,6-8H,2,4-5,14-15H2,1H3,(H,16,17)
InChIKeyDMXSHIGYBOHQQF-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.89
Rot. Bonds4

About 1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine

1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine (PubChem CID 82570383) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine.

Molecular Properties

Compound Name1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine
PubChem CID82570383
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine
SMILESCc1cc(N)c2ccnc(NCCCN)c2c1
InChIInChI=1S/C13H18N4/c1-9-7-11-10(12(15)8-9)3-6-17-13(11)16-5-2-4-14/h3,6-8H,2,4-5,14-15H2,1H3,(H,16,17)
InChIKeyDMXSHIGYBOHQQF-UHFFFAOYSA-N
XLogP1.89
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.89
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

2-[(5-amino-7-methylisoquinolin-1-yl)amino]ethanol
CID 82570326
4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid
CID 82570362
N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine
CID 82571181
N'-(3-methylpyrazin-2-yl)propane-1,3-diamine
CID 83064699
2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol
CID 82570347
N'-furo[3,2-c]pyridin-4-ylpropane-1,3-diamine
CID 106535052
N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide
CID 82570423
N'-(7-butylisoquinolin-1-yl)propane-1,3-diamine
CID 82571189
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine
CID 82571180
N'-furo[3,2-c]pyridin-4-ylbutane-1,4-diamine
CID 106535053
1-N-butyl-5-fluoroisoquinoline-1,8-diamine
CID 82569994

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine?
The IUPAC name of 1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine (CID 82570383) is 1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine.
What is the SMILES notation for 1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine?
The canonical SMILES for 1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine is Cc1cc(N)c2ccnc(NCCCN)c2c1.
What is the InChIKey of 1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine?
The InChIKey is DMXSHIGYBOHQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-9-7-11-10(12(15)8-9)3-6-17-13(11)16-5-2-4-14/h3,6-8H,2,4-5,14-15H2,1H3,(H,16,17).
What are the key properties of 1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine?
1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine has a molecular weight of 230.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine is sourced from PubChem (CID 82570383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).