N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine

C17H21ClN4O — CID 18694196

IUPACN'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine
SMILESClc1ccc(NCCCNCC2CCc3ccccc3O2)nn1
InChIInChI=1S/C17H21ClN4O/c18-16-8-9-17(22-21-16)20-11-3-10-19-12-14-7-6-13-4-1-2-5-15(13)23-14/h1-2,4-5,8-9,14,19H,3,6-7,10-12H2,(H,20,22)
InChIKeyUOBLDBABGSURQG-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.92
Rot. Bonds7

About N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine

N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine (PubChem CID 18694196) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine
PubChem CID18694196
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC NameN'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine
SMILESClc1ccc(NCCCNCC2CCc3ccccc3O2)nn1
InChIInChI=1S/C17H21ClN4O/c18-16-8-9-17(22-21-16)20-11-3-10-19-12-14-7-6-13-4-1-2-5-15(13)23-14/h1-2,4-5,8-9,14,19H,3,6-7,10-12H2,(H,20,22)
InChIKeyUOBLDBABGSURQG-UHFFFAOYSA-N
XLogP2.92
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 57099977
bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride
CID 67711682
bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride
CID 131719475
3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione
CID 56850665
9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one
CID 143619575
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6-methylpyridazin-3-amine
CID 61311188
3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one
CID 90973056
3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one
CID 89294443
1-(3,4-dihydro-2H-chromen-2-yl)-N-(naphthalen-1-ylmethyl)methanamine
CID 138714590
2-(3,4-dihydro-2H-chromen-2-yl)acetaldehyde
CID 54477156
2-(4-chlorobutyl)-3,4-dihydro-2H-chromene
CID 142039249
6-chloro-N-(4,4,4-trifluorobutyl)pyridazin-3-amine
CID 115520523

Frequently Asked Questions

What is the IUPAC name of N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine (CID 18694196) is N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine is Clc1ccc(NCCCNCC2CCc3ccccc3O2)nn1.
What is the InChIKey of N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine?
The InChIKey is UOBLDBABGSURQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c18-16-8-9-17(22-21-16)20-11-3-10-19-12-14-7-6-13-4-1-2-5-15(13)23-14/h1-2,4-5,8-9,14,19H,3,6-7,10-12H2,(H,20,22).
What are the key properties of N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine?
N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 332.84 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 18694196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).