[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine

C15H20N4O2 — CID 82196951

IUPAC[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine
SMILESCCC(CC)c1c(CN)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N4O2/c1-3-10(4-2)15-12(8-16)17-18-19(15)11-5-6-13-14(7-11)21-9-20-13/h5-7,10H,3-4,8-9,16H2,1-2H3
InChIKeyNDICWLRMEMHTKG-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.36
Rot. Bonds5

About [1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine

[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine (PubChem CID 82196951) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine
PubChem CID82196951
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine
SMILESCCC(CC)c1c(CN)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N4O2/c1-3-10(4-2)15-12(8-16)17-18-19(15)11-5-6-13-14(7-11)21-9-20-13/h5-7,10H,3-4,8-9,16H2,1-2H3
InChIKeyNDICWLRMEMHTKG-UHFFFAOYSA-N
XLogP2.36
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine
CID 82196954
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
CID 56686707
[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine
CID 71692518
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
CID 82196895
1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde
CID 82196905
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyltriazol-4-yl]methanol
CID 56686712
1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82196917
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82196937
[1-(4-ethoxyphenyl)-5-propan-2-yltriazol-4-yl]methanamine
CID 82196030

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine (CID 82196951) is [1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine is CCC(CC)c1c(CN)nnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine?
The InChIKey is NDICWLRMEMHTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-10(4-2)15-12(8-16)17-18-19(15)11-5-6-13-14(7-11)21-9-20-13/h5-7,10H,3-4,8-9,16H2,1-2H3.
What are the key properties of [1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine?
[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine has a molecular weight of 288.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine is sourced from PubChem (CID 82196951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).