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

C15H19N3O — CID 102713341

IUPAC3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine
SMILESCc1cc2c(NCC3CCOC3)ccc(N)c2cn1
InChIInChI=1S/C15H19N3O/c1-10-6-12-13(8-17-10)14(16)2-3-15(12)18-7-11-4-5-19-9-11/h2-3,6,8,11,18H,4-5,7,9,16H2,1H3
InChIKeyDNEPJKQDRIGTST-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.57
Rot. Bonds3

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

3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine (PubChem CID 102713341) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine
PubChem CID102713341
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine
SMILESCc1cc2c(NCC3CCOC3)ccc(N)c2cn1
InChIInChI=1S/C15H19N3O/c1-10-6-12-13(8-17-10)14(16)2-3-15(12)18-7-11-4-5-19-9-11/h2-3,6,8,11,18H,4-5,7,9,16H2,1H3
InChIKeyDNEPJKQDRIGTST-UHFFFAOYSA-N
XLogP2.57
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
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 3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine?
The IUPAC name of 3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine (CID 102713341) is 3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine?
The canonical SMILES for 3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine is Cc1cc2c(NCC3CCOC3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine?
The InChIKey is DNEPJKQDRIGTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-10-6-12-13(8-17-10)14(16)2-3-15(12)18-7-11-4-5-19-9-11/h2-3,6,8,11,18H,4-5,7,9,16H2,1H3.
What are the key properties of 3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine?
3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine has a molecular weight of 257.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 102713341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).