N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine

C20H39N3 — CID 3825280

IUPACN-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1cccn1
InChIInChI=1S/C20H39N3/c1-3-5-7-9-11-13-17-22(20-23-19-15-16-21-23)18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18,20H2,1-2H3
InChIKeyDSJFEMABGGXYPS-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.86
Rot. Bonds16

About N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine

N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine (PubChem CID 3825280) has the molecular formula C20H39N3 and a molecular weight of 321.55 g/mol. Its IUPAC name is N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine.

Molecular Properties

Compound NameN-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine
PubChem CID3825280
Molecular FormulaC20H39N3
Molecular Weight321.55 g/mol
Exact Mass321.31
IUPAC NameN-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1cccn1
InChIInChI=1S/C20H39N3/c1-3-5-7-9-11-13-17-22(20-23-19-15-16-21-23)18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18,20H2,1-2H3
InChIKeyDSJFEMABGGXYPS-UHFFFAOYSA-N
XLogP5.86
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N,N-bis(pyrazol-1-ylmethyl)propan-1-amine
CID 102144249
N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine
CID 139658583
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202

Frequently Asked Questions

What is the IUPAC name of N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine?
The IUPAC name of N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine (CID 3825280) is N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine.
What is the SMILES notation for N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine?
The canonical SMILES for N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine is CCCCCCCCN(CCCCCCCC)Cn1cccn1.
What is the InChIKey of N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine?
The InChIKey is DSJFEMABGGXYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3/c1-3-5-7-9-11-13-17-22(20-23-19-15-16-21-23)18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18,20H2,1-2H3.
What are the key properties of N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine?
N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine has a molecular weight of 321.55 g/mol, XLogP of 5.86, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine is sourced from PubChem (CID 3825280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).