6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine

C15H19N3O — CID 106948100

IUPAC6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine
SMILESNc1c(NCC2CCOCC2)ccc2cnccc12
InChIInChI=1S/C15H19N3O/c16-15-13-3-6-17-10-12(13)1-2-14(15)18-9-11-4-7-19-8-5-11/h1-3,6,10-11,18H,4-5,7-9,16H2
InChIKeyZQQTXGRLSYVVIP-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.66
Rot. Bonds3

About 6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine

6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine (PubChem CID 106948100) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine
PubChem CID106948100
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine
SMILESNc1c(NCC2CCOCC2)ccc2cnccc12
InChIInChI=1S/C15H19N3O/c16-15-13-3-6-17-10-12(13)1-2-14(15)18-9-11-4-7-19-8-5-11/h1-3,6,10-11,18H,4-5,7-9,16H2
InChIKeyZQQTXGRLSYVVIP-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine
CID 106947989
6-N-(2-cyclopropylpropyl)isoquinoline-5,6-diamine
CID 106948405
3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
CID 113269693
4-N-(cyclopropylmethyl)pyridine-3,4-diamine
CID 28902438
6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine
CID 106947522
6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine
CID 106948121
6-N-(1-morpholin-4-ylpropan-2-yl)isoquinoline-5,6-diamine
CID 106947816
6-(cyclopropylmethoxy)isoquinolin-5-amine
CID 106948623
6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
CID 106948521
6-N-(2,6-difluorophenyl)isoquinoline-5,6-diamine
CID 106947600
6-N-(1,3-thiazol-2-ylmethyl)isoquinoline-5,6-diamine
CID 106947735
2-N-(oxan-4-ylmethyl)pyrazine-2,6-diamine
CID 78989247

Frequently Asked Questions

What is the IUPAC name of 6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine (CID 106948100) is 6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine is Nc1c(NCC2CCOCC2)ccc2cnccc12.
What is the InChIKey of 6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine?
The InChIKey is ZQQTXGRLSYVVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c16-15-13-3-6-17-10-12(13)1-2-14(15)18-9-11-4-7-19-8-5-11/h1-3,6,10-11,18H,4-5,7-9,16H2.
What are the key properties of 6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine?
6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine has a molecular weight of 257.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106948100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).