N-octan-2-yl-3-pyrazol-1-ylaniline

C17H25N3 — CID 43739980

IUPACN-octan-2-yl-3-pyrazol-1-ylaniline
SMILESCCCCCCC(C)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C17H25N3/c1-3-4-5-6-9-15(2)19-16-10-7-11-17(14-16)20-13-8-12-18-20/h7-8,10-15,19H,3-6,9H2,1-2H3
InChIKeyNTKQOWYYHPDEIG-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.64
Rot. Bonds8

About N-octan-2-yl-3-pyrazol-1-ylaniline

N-octan-2-yl-3-pyrazol-1-ylaniline (PubChem CID 43739980) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-octan-2-yl-3-pyrazol-1-ylaniline.

Molecular Properties

Compound NameN-octan-2-yl-3-pyrazol-1-ylaniline
PubChem CID43739980
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-octan-2-yl-3-pyrazol-1-ylaniline
SMILESCCCCCCC(C)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C17H25N3/c1-3-4-5-6-9-15(2)19-16-10-7-11-17(14-16)20-13-8-12-18-20/h7-8,10-15,19H,3-6,9H2,1-2H3
InChIKeyNTKQOWYYHPDEIG-UHFFFAOYSA-N
XLogP4.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-nonan-2-yl-3-pyrazol-1-ylaniline
CID 43739973
N-hexyl-3-pyrazol-1-ylaniline
CID 43739910
N-(1-ethoxypropan-2-yl)-3-pyrazol-1-ylaniline
CID 113354869
N-heptan-2-yl-6-pyrazol-1-ylpyridin-3-amine
CID 43704213
N-(3-methylbutan-2-yl)-3-pyrazol-1-ylaniline
CID 43739992
N-hexan-2-yl-3-imidazol-1-ylaniline
CID 43779875
N-nonan-2-yl-3-(1H-pyrazol-5-yl)aniline
CID 43745382
3-(octan-2-ylamino)phenol
CID 43130083
N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline
CID 43745296
3-(heptan-2-ylamino)phenol
CID 43207062
N-(5-methylhexan-2-yl)-4-pyrazol-1-ylaniline
CID 43688218
3-ethynyl-N-nonan-2-ylaniline
CID 43129671

Frequently Asked Questions

What is the IUPAC name of N-octan-2-yl-3-pyrazol-1-ylaniline?
The IUPAC name of N-octan-2-yl-3-pyrazol-1-ylaniline (CID 43739980) is N-octan-2-yl-3-pyrazol-1-ylaniline.
What is the SMILES notation for N-octan-2-yl-3-pyrazol-1-ylaniline?
The canonical SMILES for N-octan-2-yl-3-pyrazol-1-ylaniline is CCCCCCC(C)Nc1cccc(-n2cccn2)c1.
What is the InChIKey of N-octan-2-yl-3-pyrazol-1-ylaniline?
The InChIKey is NTKQOWYYHPDEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-3-4-5-6-9-15(2)19-16-10-7-11-17(14-16)20-13-8-12-18-20/h7-8,10-15,19H,3-6,9H2,1-2H3.
What are the key properties of N-octan-2-yl-3-pyrazol-1-ylaniline?
N-octan-2-yl-3-pyrazol-1-ylaniline has a molecular weight of 271.41 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-2-yl-3-pyrazol-1-ylaniline is sourced from PubChem (CID 43739980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).