5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine

C16H21N3O — CID 63726625

IUPAC5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
SMILESCN(CC1CCCOC1)c1ccc(N)c2ncccc12
InChIInChI=1S/C16H21N3O/c1-19(10-12-4-3-9-20-11-12)15-7-6-14(17)16-13(15)5-2-8-18-16/h2,5-8,12H,3-4,9-11,17H2,1H3
InChIKeyKHKHTNMVYJIJPZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.68
Rot. Bonds3

About 5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine

5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine (PubChem CID 63726625) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
PubChem CID63726625
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
SMILESCN(CC1CCCOC1)c1ccc(N)c2ncccc12
InChIInChI=1S/C16H21N3O/c1-19(10-12-4-3-9-20-11-12)15-7-6-14(17)16-13(15)5-2-8-18-16/h2,5-8,12H,3-4,9-11,17H2,1H3
InChIKeyKHKHTNMVYJIJPZ-UHFFFAOYSA-N
XLogP2.68
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.68
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-(oxan-3-ylmethyl)quinoline-5,8-diamine?
The IUPAC name of 5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine (CID 63726625) is 5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine.
What is the SMILES notation for 5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine?
The canonical SMILES for 5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine is CN(CC1CCCOC1)c1ccc(N)c2ncccc12.
What is the InChIKey of 5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine?
The InChIKey is KHKHTNMVYJIJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-19(10-12-4-3-9-20-11-12)15-7-6-14(17)16-13(15)5-2-8-18-16/h2,5-8,12H,3-4,9-11,17H2,1H3.
What are the key properties of 5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine?
5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine has a molecular weight of 271.36 g/mol, XLogP of 2.68, 3 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-(oxan-3-ylmethyl)quinoline-5,8-diamine is sourced from PubChem (CID 63726625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).