N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine

C16H13N3O2 — CID 1417592

IUPACN-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine
SMILESCc1nnc(Nc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C16H13N3O2/c1-10-12-4-2-3-5-13(12)16(19-18-10)17-11-6-7-14-15(8-11)21-9-20-14/h2-8H,9H2,1H3,(H,17,19)
InChIKeyIBDKKLFMDGNLGZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.41
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine

N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine (PubChem CID 1417592) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine
PubChem CID1417592
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine
SMILESCc1nnc(Nc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C16H13N3O2/c1-10-12-4-2-3-5-13(12)16(19-18-10)17-11-6-7-14-15(8-11)21-9-20-14/h2-8H,9H2,1H3,(H,17,19)
InChIKeyIBDKKLFMDGNLGZ-UHFFFAOYSA-N
XLogP3.41
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-4-methylphthalazin-1-amine
CID 3124064
N-(benzo[d][1,3]dioxol-5-yl)-6-(4-ethoxyphenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazin-1-amine
CID 44407245
(6-o-Tolyl-pyridazin-3-yl)-(3,4,5-trimethoxy-phenyl)-amine
CID 654211
5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-(propan-2-yl)benzenesulfonamide
CID 1387198
5-[4-(Benzo[1,3]dioxol-5-ylamino)-phthalazin-1-yl]-2-methyl-benzenesulfonamide
CID 1387556
(3,4-Dimethoxy-phenyl)-[6-(2-fluoro-phenyl)-pyridazin-3-yl]-amine
CID 6411226
N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]phthalazin-1-amine
CID 127033203
N-(4-methoxyphenyl)-4-phenylphthalazin-1-amine
CID 2869439
N-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]phthalazin-1-amine
CID 127033204
5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
CID 1420015
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-phthalazinyl]amine
CID 20959222
N-(3,4-dimethoxyphenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)phthalazin-1-amine
CID 20959228

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine (CID 1417592) is N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine is Cc1nnc(Nc2ccc3c(c2)OCO3)c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine?
The InChIKey is IBDKKLFMDGNLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-10-12-4-2-3-5-13(12)16(19-18-10)17-11-6-7-14-15(8-11)21-9-20-14/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine?
N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine has a molecular weight of 279.30 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine is sourced from PubChem (CID 1417592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).