3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine

C13H26N4 — CID 166933487

IUPAC3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C13H26N4/c1-11(2)14-7-6-8-17-10-12(15-16-17)9-13(3,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyHYONHESNVIOPLM-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.25
Rot. Bonds6

About 3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine

3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 166933487) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine
PubChem CID166933487
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C13H26N4/c1-11(2)14-7-6-8-17-10-12(15-16-17)9-13(3,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyHYONHESNVIOPLM-UHFFFAOYSA-N
XLogP2.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethyltriazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 146611459
1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
CID 138467323
1-[3-[4-(2,2-dimethylpropyl)triazol-1-yl]propyl]pyrrole-2,5-dione
CID 165156883
2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one
CID 158277877
1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole
CID 158618155
1-[2-[4-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl]cyclohexyl]ethyl]-4-(2-methylpropyl)triazole
CID 122660041
N-[[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]methyl]propan-2-amine
CID 66192005
N-[[1-(2-propan-2-ylsulfonylethyl)triazol-4-yl]methyl]propan-2-amine
CID 106734742
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
4-(2,2-dimethylpropyl)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole
CID 164700684
N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66193569
4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole
CID 158140724

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine (CID 166933487) is 3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine is CC(C)NCCCn1cc(CC(C)(C)C)nn1.
What is the InChIKey of 3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is HYONHESNVIOPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-11(2)14-7-6-8-17-10-12(15-16-17)9-13(3,4)5/h10-11,14H,6-9H2,1-5H3.
What are the key properties of 3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine?
3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 238.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 166933487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).