7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine

C13H26N4 — CID 114004095

IUPAC7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine
SMILESCC(C)CCCCCCNCc1nncn1C
InChIInChI=1S/C13H26N4/c1-12(2)8-6-4-5-7-9-14-10-13-16-15-11-17(13)3/h11-12,14H,4-10H2,1-3H3
InChIKeyYYFUETXHDKBZQA-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.51
Rot. Bonds9

About 7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine

7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine (PubChem CID 114004095) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine.

Molecular Properties

Compound Name7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine
PubChem CID114004095
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine
SMILESCC(C)CCCCCCNCc1nncn1C
InChIInChI=1S/C13H26N4/c1-12(2)8-6-4-5-7-9-14-10-13-16-15-11-17(13)3/h11-12,14H,4-10H2,1-3H3
InChIKeyYYFUETXHDKBZQA-UHFFFAOYSA-N
XLogP2.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine?
The IUPAC name of 7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine (CID 114004095) is 7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine.
What is the SMILES notation for 7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine?
The canonical SMILES for 7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine is CC(C)CCCCCCNCc1nncn1C.
What is the InChIKey of 7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine?
The InChIKey is YYFUETXHDKBZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-12(2)8-6-4-5-7-9-14-10-13-16-15-11-17(13)3/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine?
7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine has a molecular weight of 238.38 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine is sourced from PubChem (CID 114004095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).