N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine

C13H17N3O2S — CID 79563207

IUPACN-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine
SMILESCC(C)(CNc1nncc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C13H17N3O2S/c1-13(2,19(3,17)18)9-14-12-11-7-5-4-6-10(11)8-15-16-12/h4-8H,9H2,1-3H3,(H,14,16)
InChIKeyDKTIQBDOZHFKNM-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.86
Rot. Bonds4

About N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine

N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine (PubChem CID 79563207) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine
PubChem CID79563207
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine
SMILESCC(C)(CNc1nncc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C13H17N3O2S/c1-13(2,19(3,17)18)9-14-12-11-7-5-4-6-10(11)8-15-16-12/h4-8H,9H2,1-3H3,(H,14,16)
InChIKeyDKTIQBDOZHFKNM-UHFFFAOYSA-N
XLogP1.86
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-(phthalazin-1-ylamino)acetamide
CID 78911728
2-(phthalazin-1-ylamino)acetamide
CID 43395562
2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol
CID 106246184
2-(phthalazin-1-ylamino)ethanol
CID 2065587
N-(2,2-difluoroethyl)phthalazin-1-amine
CID 115407622
4,4-dimethyl-1-N-phthalazin-1-ylpentane-1,2-diamine
CID 107159159
N-(cyclopropylmethyl)phthalazin-1-amine
CID 43419855
3-(phthalazin-1-ylamino)propanoic acid
CID 43419849
N-(2-methyl-3-methylsulfanylpropyl)phthalazin-1-amine
CID 63966800
N-[1-chloro-2-(chloromethyl)butan-2-yl]phthalazin-1-amine
CID 114010824
N-[(3-methyl-2-pyridinyl)methyl]phthalazin-1-amine
CID 63306439
2-methyl-2-(phthalazin-1-ylamino)pentanoic acid
CID 43619317

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine?
The IUPAC name of N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine (CID 79563207) is N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine.
What is the SMILES notation for N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine?
The canonical SMILES for N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine is CC(C)(CNc1nncc2ccccc12)S(C)(=O)=O.
What is the InChIKey of N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine?
The InChIKey is DKTIQBDOZHFKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2,19(3,17)18)9-14-12-11-7-5-4-6-10(11)8-15-16-12/h4-8H,9H2,1-3H3,(H,14,16).
What are the key properties of N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine?
N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine has a molecular weight of 279.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine is sourced from PubChem (CID 79563207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).