8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine

C14H17N3 — CID 103139155

IUPAC8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine
SMILESCC1CC(Nc2ccc(N)c3ccncc23)C1
InChIInChI=1S/C14H17N3/c1-9-6-10(7-9)17-14-3-2-13(15)11-4-5-16-8-12(11)14/h2-5,8-10,17H,6-7,15H2,1H3
InChIKeyCAHCQNXZDPTYNZ-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.03
Rot. Bonds2

About 8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine

8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine (PubChem CID 103139155) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine
PubChem CID103139155
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine
SMILESCC1CC(Nc2ccc(N)c3ccncc23)C1
InChIInChI=1S/C14H17N3/c1-9-6-10(7-9)17-14-3-2-13(15)11-4-5-16-8-12(11)14/h2-5,8-10,17H,6-7,15H2,1H3
InChIKeyCAHCQNXZDPTYNZ-UHFFFAOYSA-N
XLogP3.03
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine (CID 103139155) is 8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine is CC1CC(Nc2ccc(N)c3ccncc23)C1.
What is the InChIKey of 8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine?
The InChIKey is CAHCQNXZDPTYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-9-6-10(7-9)17-14-3-2-13(15)11-4-5-16-8-12(11)14/h2-5,8-10,17H,6-7,15H2,1H3.
What are the key properties of 8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine?
8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine has a molecular weight of 227.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103139155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).