isoquinolin-1-amine;pentan-1-amine

C14H21N3 — CID 68813613

IUPACisoquinolin-1-amine;pentan-1-amine
SMILESCCCCCN.Nc1nccc2ccccc12
InChIInChI=1S/C9H8N2.C5H13N/c10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-3-4-5-6/h1-6H,(H2,10,11);2-6H2,1H3
InChIKeyPYLQRKPGMQDBHI-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.95
Rot. Bonds3

About isoquinolin-1-amine;pentan-1-amine

isoquinolin-1-amine;pentan-1-amine (PubChem CID 68813613) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is isoquinolin-1-amine;pentan-1-amine.

Molecular Properties

Compound Nameisoquinolin-1-amine;pentan-1-amine
PubChem CID68813613
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Nameisoquinolin-1-amine;pentan-1-amine
SMILESCCCCCN.Nc1nccc2ccccc12
InChIInChI=1S/C9H8N2.C5H13N/c10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-3-4-5-6/h1-6H,(H2,10,11);2-6H2,1H3
InChIKeyPYLQRKPGMQDBHI-UHFFFAOYSA-N
XLogP2.95
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.95
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 isoquinolin-1-amine;pentan-1-amine?
The IUPAC name of isoquinolin-1-amine;pentan-1-amine (CID 68813613) is isoquinolin-1-amine;pentan-1-amine.
What is the SMILES notation for isoquinolin-1-amine;pentan-1-amine?
The canonical SMILES for isoquinolin-1-amine;pentan-1-amine is CCCCCN.Nc1nccc2ccccc12.
What is the InChIKey of isoquinolin-1-amine;pentan-1-amine?
The InChIKey is PYLQRKPGMQDBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C5H13N/c10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-3-4-5-6/h1-6H,(H2,10,11);2-6H2,1H3.
What are the key properties of isoquinolin-1-amine;pentan-1-amine?
isoquinolin-1-amine;pentan-1-amine has a molecular weight of 231.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-amine;pentan-1-amine is sourced from PubChem (CID 68813613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).