N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine

C19H38N4 — CID 13325760

IUPACN-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1cncn1
InChIInChI=1S/C19H38N4/c1-3-5-7-9-11-13-15-22(19-23-18-20-17-21-23)16-14-12-10-8-6-4-2/h17-18H,3-16,19H2,1-2H3
InChIKeyUMFARRJUSYKBSH-UHFFFAOYSA-N
MW322.54 g/mol
LogP5.26
Rot. Bonds16

About N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine

N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine (PubChem CID 13325760) has the molecular formula C19H38N4 and a molecular weight of 322.54 g/mol. Its IUPAC name is N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine.

Molecular Properties

Compound NameN-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine
PubChem CID13325760
Molecular FormulaC19H38N4
Molecular Weight322.54 g/mol
Exact Mass322.31
IUPAC NameN-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1cncn1
InChIInChI=1S/C19H38N4/c1-3-5-7-9-11-13-15-22(19-23-18-20-17-21-23)16-14-12-10-8-6-4-2/h17-18H,3-16,19H2,1-2H3
InChIKeyUMFARRJUSYKBSH-UHFFFAOYSA-N
XLogP5.26
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
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 N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine?
The IUPAC name of N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine (CID 13325760) is N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine.
What is the SMILES notation for N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine?
The canonical SMILES for N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine is CCCCCCCCN(CCCCCCCC)Cn1cncn1.
What is the InChIKey of N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine?
The InChIKey is UMFARRJUSYKBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4/c1-3-5-7-9-11-13-15-22(19-23-18-20-17-21-23)16-14-12-10-8-6-4-2/h17-18H,3-16,19H2,1-2H3.
What are the key properties of N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine?
N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine has a molecular weight of 322.54 g/mol, XLogP of 5.26, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-N-(1,2,4-triazol-1-ylmethyl)octan-1-amine is sourced from PubChem (CID 13325760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).