6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine

C13H26N4 — CID 69368110

IUPAC6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine
SMILESCC(C)CCc1n[nH]nc1CCCCCCN
InChIInChI=1S/C13H26N4/c1-11(2)8-9-13-12(15-17-16-13)7-5-3-4-6-10-14/h11H,3-10,14H2,1-2H3,(H,15,16,17)
InChIKeyWTVSROXSLFRMGU-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.45
Rot. Bonds9

About 6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine

6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine (PubChem CID 69368110) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine.

Molecular Properties

Compound Name6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine
PubChem CID69368110
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine
SMILESCC(C)CCc1n[nH]nc1CCCCCCN
InChIInChI=1S/C13H26N4/c1-11(2)8-9-13-12(15-17-16-13)7-5-3-4-6-10-14/h11H,3-10,14H2,1-2H3,(H,15,16,17)
InChIKeyWTVSROXSLFRMGU-UHFFFAOYSA-N
XLogP2.45
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methyl-2H-1,2,3-triazol-4-yl)propan-1-amine dihydrochloride
CID 122423937
Cyclohexyl-ethyl-triazol
CID 129632066
3-(5-methyl-2H-1,2,3-triazol-4-yl)propan-1-amine
CID 84648535
4-Butan-2-yl-4-fluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 169604521
4-[(2R)-butan-2-yl]-4-fluoro-2,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 169604771
4-Fluoro-4-methyl-6-propan-2-yl-2,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 178052326
4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole
CID 134989789
4-methyl-5-octyl-2H-triazole
CID 21337908
4,5-dibutyl-2H-triazole
CID 54195681
4-methyl-5-(2-methylpropyl)-2H-triazole
CID 59085530
4,5-dipentyl-2H-triazole
CID 66692707
4-(7-methyloctyl)-5-(4-methylpentyl)-2H-triazole
CID 68023078

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine?
The IUPAC name of 6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine (CID 69368110) is 6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine.
What is the SMILES notation for 6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine?
The canonical SMILES for 6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine is CC(C)CCc1n[nH]nc1CCCCCCN.
What is the InChIKey of 6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine?
The InChIKey is WTVSROXSLFRMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-11(2)8-9-13-12(15-17-16-13)7-5-3-4-6-10-14/h11H,3-10,14H2,1-2H3,(H,15,16,17).
What are the key properties of 6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine?
6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine has a molecular weight of 238.38 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine is sourced from PubChem (CID 69368110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).