4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine

C16H19N3O2 — CID 106895026

IUPAC4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine
SMILESCC(CCc1ccc2c(c1)OCO2)NCc1cccnn1
InChIInChI=1S/C16H19N3O2/c1-12(17-10-14-3-2-8-18-19-14)4-5-13-6-7-15-16(9-13)21-11-20-15/h2-3,6-9,12,17H,4-5,10-11H2,1H3
InChIKeyRVTHAPIUGXBVJA-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.32
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine

4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine (PubChem CID 106895026) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine
PubChem CID106895026
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine
SMILESCC(CCc1ccc2c(c1)OCO2)NCc1cccnn1
InChIInChI=1S/C16H19N3O2/c1-12(17-10-14-3-2-8-18-19-14)4-5-13-6-7-15-16(9-13)21-11-20-15/h2-3,6-9,12,17H,4-5,10-11H2,1H3
InChIKeyRVTHAPIUGXBVJA-UHFFFAOYSA-N
XLogP2.32
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)butan-2-amine
CID 167849866
4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 61003197
4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 61348667
4-(1,3-benzodioxol-5-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]butan-2-amine
CID 103275459
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine
CID 103903591
4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine
CID 106395340
N-(pyridazin-3-ylmethyl)heptan-2-amine
CID 106895304

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine (CID 106895026) is 4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine is CC(CCc1ccc2c(c1)OCO2)NCc1cccnn1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine?
The InChIKey is RVTHAPIUGXBVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(17-10-14-3-2-8-18-19-14)4-5-13-6-7-15-16(9-13)21-11-20-15/h2-3,6-9,12,17H,4-5,10-11H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine?
4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine has a molecular weight of 285.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine is sourced from PubChem (CID 106895026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).