5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine

C14H17N3O — CID 82741316

IUPAC5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine
SMILESCN(c1ccc(N)c2cnccc12)C1CCOC1
InChIInChI=1S/C14H17N3O/c1-17(10-5-7-18-9-10)14-3-2-13(15)12-8-16-6-4-11(12)14/h2-4,6,8,10H,5,7,9,15H2,1H3
InChIKeyCCRGFAKWPOZQSM-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.04
Rot. Bonds2

About 5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine

5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine (PubChem CID 82741316) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine
PubChem CID82741316
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine
SMILESCN(c1ccc(N)c2cnccc12)C1CCOC1
InChIInChI=1S/C14H17N3O/c1-17(10-5-7-18-9-10)14-3-2-13(15)12-8-16-6-4-11(12)14/h2-4,6,8,10H,5,7,9,15H2,1H3
InChIKeyCCRGFAKWPOZQSM-UHFFFAOYSA-N
XLogP2.04
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine (CID 82741316) is 5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine is CN(c1ccc(N)c2cnccc12)C1CCOC1.
What is the InChIKey of 5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine?
The InChIKey is CCRGFAKWPOZQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-17(10-5-7-18-9-10)14-3-2-13(15)12-8-16-6-4-11(12)14/h2-4,6,8,10H,5,7,9,15H2,1H3.
What are the key properties of 5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine?
5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine has a molecular weight of 243.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-methyl-5-N-(oxolan-3-yl)isoquinoline-5,8-diamine is sourced from PubChem (CID 82741316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).