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

C16H20N4O2 — CID 82196954

IUPAC[1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine
SMILESNCc1nnn(-c2ccc3c(c2)OCO3)c1C1CCCCC1
InChIInChI=1S/C16H20N4O2/c17-9-13-16(11-4-2-1-3-5-11)20(19-18-13)12-6-7-14-15(8-12)22-10-21-14/h6-8,11H,1-5,9-10,17H2
InChIKeyNNIYIHWDMGHPNE-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.50
Rot. Bonds3

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

[1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine (PubChem CID 82196954) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine
PubChem CID82196954
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine
SMILESNCc1nnn(-c2ccc3c(c2)OCO3)c1C1CCCCC1
InChIInChI=1S/C16H20N4O2/c17-9-13-16(11-4-2-1-3-5-11)20(19-18-13)12-6-7-14-15(8-12)22-10-21-14/h6-8,11H,1-5,9-10,17H2
InChIKeyNNIYIHWDMGHPNE-UHFFFAOYSA-N
XLogP2.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82196917
[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine
CID 82196951
4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid
CID 82200012
[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine
CID 71692518
[5-cyclopropyl-1-(4-ethylphenyl)triazol-4-yl]methanamine
CID 82198454
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
CID 56686707
[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine
CID 82195258
[5-cyclohexyl-1-(4-methoxyphenyl)triazol-4-yl]methanol
CID 82196201
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine
CID 45024514
N-(1,3-benzodioxol-5-yl)-5-cyclopropyl-N-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 99714382
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
CID 82196895
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine (CID 82196954) is [1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine is NCc1nnn(-c2ccc3c(c2)OCO3)c1C1CCCCC1.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine?
The InChIKey is NNIYIHWDMGHPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-9-13-16(11-4-2-1-3-5-11)20(19-18-13)12-6-7-14-15(8-12)22-10-21-14/h6-8,11H,1-5,9-10,17H2.
What are the key properties of [1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine?
[1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine has a molecular weight of 300.36 g/mol, XLogP of 2.50, 3 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-cyclohexyltriazol-4-yl]methanamine is sourced from PubChem (CID 82196954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).