N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine

C15H29N3 — CID 78911426

IUPACN-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
SMILESCCCCCCCCNCc1c(C)nn(C)c1C
InChIInChI=1S/C15H29N3/c1-5-6-7-8-9-10-11-16-12-15-13(2)17-18(4)14(15)3/h16H,5-12H2,1-4H3
InChIKeyNTBRGOLUPHEMEO-UHFFFAOYSA-N
MW251.42 g/mol
LogP3.49
Rot. Bonds9

About N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine

N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine (PubChem CID 78911426) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine.

Molecular Properties

Compound NameN-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
PubChem CID78911426
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC NameN-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
SMILESCCCCCCCCNCc1c(C)nn(C)c1C
InChIInChI=1S/C15H29N3/c1-5-6-7-8-9-10-11-16-12-15-13(2)17-18(4)14(15)3/h16H,5-12H2,1-4H3
InChIKeyNTBRGOLUPHEMEO-UHFFFAOYSA-N
XLogP3.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 53.49
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

2-[3,5-dimethyl-4-[(pentylamino)methyl]pyrazol-1-yl]ethanol
CID 110905500
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pent-4-en-1-amine
CID 78993034
N'-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 113410291
2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786657
3-(4-methylpiperazin-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 28656946
3-propan-2-yloxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 28727158
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]hexan-1-amine
CID 43406597
2,2-dimethyl-6-[(1,3,5-trimethylpyrazol-4-yl)methylamino]hexanenitrile
CID 106709427
3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine
CID 112727542
1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 78989733
N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]heptan-1-amine
CID 122165932
N-[(1-hexyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 62732261

Frequently Asked Questions

What is the IUPAC name of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine?
The IUPAC name of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine (CID 78911426) is N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine.
What is the SMILES notation for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine?
The canonical SMILES for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine is CCCCCCCCNCc1c(C)nn(C)c1C.
What is the InChIKey of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine?
The InChIKey is NTBRGOLUPHEMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-5-6-7-8-9-10-11-16-12-15-13(2)17-18(4)14(15)3/h16H,5-12H2,1-4H3.
What are the key properties of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine?
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine has a molecular weight of 251.42 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine is sourced from PubChem (CID 78911426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).