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

C16H31N3 — CID 29033536

IUPAC7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
SMILESCc1nn(C)c(C)c1CNCCCCCCC(C)C
InChIInChI=1S/C16H31N3/c1-13(2)10-8-6-7-9-11-17-12-16-14(3)18-19(5)15(16)4/h13,17H,6-12H2,1-5H3
InChIKeyFBWBDTLBUTZNMP-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.73
Rot. Bonds9

About 7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine

7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine (PubChem CID 29033536) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine.

Molecular Properties

Compound Name7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
PubChem CID29033536
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
SMILESCc1nn(C)c(C)c1CNCCCCCCC(C)C
InChIInChI=1S/C16H31N3/c1-13(2)10-8-6-7-9-11-17-12-16-14(3)18-19(5)15(16)4/h13,17H,6-12H2,1-5H3
InChIKeyFBWBDTLBUTZNMP-UHFFFAOYSA-N
XLogP3.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine?
The IUPAC name of 7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine (CID 29033536) is 7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine.
What is the SMILES notation for 7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine?
The canonical SMILES for 7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine is Cc1nn(C)c(C)c1CNCCCCCCC(C)C.
What is the InChIKey of 7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine?
The InChIKey is FBWBDTLBUTZNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-13(2)10-8-6-7-9-11-17-12-16-14(3)18-19(5)15(16)4/h13,17H,6-12H2,1-5H3.
What are the key properties of 7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine?
7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine has a molecular weight of 265.44 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine is sourced from PubChem (CID 29033536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).