4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine

C15H20N4O2 — CID 61003197

IUPAC4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
SMILESCC(CCc1ccc2c(c1)OCO2)NCc1nncn1C
InChIInChI=1S/C15H20N4O2/c1-11(16-8-15-18-17-9-19(15)2)3-4-12-5-6-13-14(7-12)21-10-20-13/h5-7,9,11,16H,3-4,8,10H2,1-2H3
InChIKeyRSAUJPIQHOVDOS-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.65
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine

4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine (PubChem CID 61003197) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
PubChem CID61003197
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
SMILESCC(CCc1ccc2c(c1)OCO2)NCc1nncn1C
InChIInChI=1S/C15H20N4O2/c1-11(16-8-15-18-17-9-19(15)2)3-4-12-5-6-13-14(7-12)21-10-20-13/h5-7,9,11,16H,3-4,8,10H2,1-2H3
InChIKeyRSAUJPIQHOVDOS-UHFFFAOYSA-N
XLogP1.65
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 61348667
4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine
CID 106895026
4-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)butan-2-amine
CID 167849866
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]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
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111379835
4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine
CID 106395340
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine (CID 61003197) is 4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine is CC(CCc1ccc2c(c1)OCO2)NCc1nncn1C.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine?
The InChIKey is RSAUJPIQHOVDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11(16-8-15-18-17-9-19(15)2)3-4-12-5-6-13-14(7-12)21-10-20-13/h5-7,9,11,16H,3-4,8,10H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine?
4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine has a molecular weight of 288.35 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 61003197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).