N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine

C14H17N3O2 — CID 54893517

IUPACN-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine
SMILESCc1nnc(NCC2COCCO2)c2ccccc12
InChIInChI=1S/C14H17N3O2/c1-10-12-4-2-3-5-13(12)14(17-16-10)15-8-11-9-18-6-7-19-11/h2-5,11H,6-9H2,1H3,(H,15,17)
InChIKeyNSTAVZUNLSVOHZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.77
Rot. Bonds3

About N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine

N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine (PubChem CID 54893517) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine
PubChem CID54893517
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine
SMILESCc1nnc(NCC2COCCO2)c2ccccc12
InChIInChI=1S/C14H17N3O2/c1-10-12-4-2-3-5-13(12)14(17-16-10)15-8-11-9-18-6-7-19-11/h2-5,11H,6-9H2,1H3,(H,15,17)
InChIKeyNSTAVZUNLSVOHZ-UHFFFAOYSA-N
XLogP1.77
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(2-methylcyclohexyl)methyl]phthalazin-1-amine
CID 63541033
3-bromo-N-(1,4-dioxan-2-ylmethyl)-5-methylpyridin-2-amine
CID 105366774
2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide
CID 54908353
2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine
CID 115550175
3-(1,4-dioxan-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80510404
N-(2-cyclobutylethyl)-4-methylphthalazin-1-amine
CID 115689915
N-(1,4-dioxan-2-ylmethyl)-5-methylpyridazin-3-amine
CID 106549581
N-(1,4-dioxan-2-ylmethyl)-1,4-dimethylimidazol-2-amine
CID 106563560
N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine
CID 103964000
4-(1,4-dioxan-2-ylmethylamino)-1-methylquinolin-2-one
CID 81243675
3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine
CID 104506484
N-(1,4-dioxan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 47283434

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine (CID 54893517) is N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine is Cc1nnc(NCC2COCCO2)c2ccccc12.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine?
The InChIKey is NSTAVZUNLSVOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-12-4-2-3-5-13(12)14(17-16-10)15-8-11-9-18-6-7-19-11/h2-5,11H,6-9H2,1H3,(H,15,17).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine?
N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine has a molecular weight of 259.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-4-methylphthalazin-1-amine is sourced from PubChem (CID 54893517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).