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

C14H18N4O2 — CID 66192750

IUPACN-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C14H18N4O2/c1-2-5-15-7-12-9-18(17-16-12)8-11-3-4-13-14(6-11)20-10-19-13/h3-4,6,9,15H,2,5,7-8,10H2,1H3
InChIKeyWHQXKAVVLAEQSR-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.55
Rot. Bonds6

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

N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66192750) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66192750
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C14H18N4O2/c1-2-5-15-7-12-9-18(17-16-12)8-11-3-4-13-14(6-11)20-10-19-13/h3-4,6,9,15H,2,5,7-8,10H2,1H3
InChIKeyWHQXKAVVLAEQSR-UHFFFAOYSA-N
XLogP1.55
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194496
3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268156
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194700
5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one
CID 66191785
N-[[1-(thiophen-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192968
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 103014130
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66192493
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193895
N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66191986
N-[[1-(2-ethylbutyl)triazol-4-yl]methyl]propan-1-amine
CID 82931017

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine (CID 66192750) is N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2ccc3c(c2)OCO3)nn1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is WHQXKAVVLAEQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-5-15-7-12-9-18(17-16-12)8-11-3-4-13-14(6-11)20-10-19-13/h3-4,6,9,15H,2,5,7-8,10H2,1H3.
What are the key properties of N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 274.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66192750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).